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/VH_1-7a59e1e2/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_1-7a59e1e2/inputs/seq.fa: 2 curr_seq: _GGAGGGGAAGGAAAAAAGGAA_ curr_seq: _UUCCUUUUUUCCUUCCCCUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAGGGGAAGGAAAAAAGGAA chainId: B, chainSeq: UUCCUUUUUUCCUUCCCCUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/VH_1-7a59e1e2/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_1-7a59e1e2/inputs/seq.fa: 2 curr_seq: _GGAGGGGAAGGAAAAAAGGAA_ curr_seq: _UUCCUUUUUUCCUUCCCCUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAGGGGAAGGAAAAAAGGAA chainId: B, chainSeq: UUCCUUUUUUCCUUCCCCUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/VH_1-7a59e1e2/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_1-7a59e1e2/inputs/seq.fa: 2 curr_seq: _GGAGGGGAAGGAAAAAAGGAA_ curr_seq: _UUCCUUUUUUCCUUCCCCUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAGGGGAAGGAAAAAAGGAA chainId: B, chainSeq: UUCCUUUUUUCCUUCCCCUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/VH_1-7a59e1e2/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_1-7a59e1e2/inputs/seq.fa: 2 curr_seq: _GGAGGGGAAGGAAAAAAGGAA_ curr_seq: _UUCCUUUUUUCCUUCCCCUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAGGGGAAGGAAAAAAGGAA chainId: B, chainSeq: UUCCUUUUUUCCUUCCCCUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/VH_1-7a59e1e2/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_1-7a59e1e2/inputs/seq.fa: 2 curr_seq: _GGAGGGGAAGGAAAAAAGGAA_ curr_seq: _UUCCUUUUUUCCUUCCCCUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAGGGGAAGGAAAAAAGGAA chainId: B, chainSeq: UUCCUUUUUUCCUUCCCCUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/VH_1-7a59e1e2/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_1-7a59e1e2/inputs/seq.fa: 2 curr_seq: _GGAGGGGAAGGAAAAAAGGAA_ curr_seq: _UUCCUUUUUUCCUUCCCCUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAGGGGAAGGAAAAAAGGAA chainId: B, chainSeq: UUCCUUUUUUCCUUCCCCUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/VH_1-7a59e1e2/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_1-7a59e1e2/inputs/seq.fa: 2 curr_seq: _GGAGGGGAAGGAAAAAAGGAA_ curr_seq: _UUCCUUUUUUCCUUCCCCUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAGGGGAAGGAAAAAAGGAA chainId: B, chainSeq: UUCCUUUUUUCCUUCCCCUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/VH_1-7a59e1e2/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_1-7a59e1e2/inputs/seq.fa: 2 curr_seq: _GGAGGGGAAGGAAAAAAGGAA_ curr_seq: _UUCCUUUUUUCCUUCCCCUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAGGGGAAGGAAAAAAGGAA chainId: B, chainSeq: UUCCUUUUUUCCUUCCCCUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/VH_1-7a59e1e2/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_1-7a59e1e2/inputs/seq.fa: 2 curr_seq: _GGAGGGGAAGGAAAAAAGGAA_ curr_seq: _UUCCUUUUUUCCUUCCCCUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAGGGGAAGGAAAAAAGGAA chainId: B, chainSeq: UUCCUUUUUUCCUUCCCCUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/VH_1-7a59e1e2/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_1-7a59e1e2/inputs/seq.fa: 2 curr_seq: _GGAGGGGAAGGAAAAAAGGAA_ curr_seq: _UUCCUUUUUUCCUUCCCCUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAGGGGAAGGAAAAAAGGAA chainId: B, chainSeq: UUCCUUUUUUCCUUCCCCUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: 653.854475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.930505 (E_RNA) where: Base-Base interactions energy: -0.972 where: short stacking energy: -0.972 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 653.854475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.930505 (E_RNA) where: Base-Base interactions energy: -0.972 where: short stacking energy: -0.972 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 653.854475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.930505 (E_RNA) where: Base-Base interactions energy: -0.972 where: short stacking energy: -0.972 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 653.854475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.930505 (E_RNA) where: Base-Base interactions energy: -0.972 where: short stacking energy: -0.972 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 653.854475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.930505 (E_RNA) where: Base-Base interactions energy: -0.972 where: short stacking energy: -0.972 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 653.854475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.930505 (E_RNA) where: Base-Base interactions energy: -0.972 where: short stacking energy: -0.972 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 653.854475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.930505 (E_RNA) where: Base-Base interactions energy: -0.972 where: short stacking energy: -0.972 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 653.854475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.930505 (E_RNA) where: Base-Base interactions energy: -0.972 where: short stacking energy: -0.972 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 653.854475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.930505 (E_RNA) where: Base-Base interactions energy: -0.972 where: short stacking energy: -0.972 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 653.854475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.930505 (E_RNA) where: Base-Base interactions energy: -0.972 where: short stacking energy: -0.972 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -357.863221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.863221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.473560 (E_RNA) where: Base-Base interactions energy: -251.642 where: short stacking energy: -85.883 Base-Backbone interact. energy: 0.933 local terms energy: -122.889807 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 15.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -348.777597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.777597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.663095 (E_RNA) where: Base-Base interactions energy: -264.269 where: short stacking energy: -79.925 Base-Backbone interact. energy: -0.268 local terms energy: -90.430425 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -8.255 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -311.925095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.925095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.819597 (E_RNA) where: Base-Base interactions energy: -234.128 where: short stacking energy: -70.135 Base-Backbone interact. energy: -0.556 local terms energy: -90.394653 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 12.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -332.880347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.880347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.613350 (E_RNA) where: Base-Base interactions energy: -227.769 where: short stacking energy: -81.216 Base-Backbone interact. energy: 0.361 local terms energy: -117.477637 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 10.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -326.264417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.264417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.886267 (E_RNA) where: Base-Base interactions energy: -245.312 where: short stacking energy: -74.877 Base-Backbone interact. energy: -0.283 local terms energy: -95.291136 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 14.622 (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: 2 Temperature: 1.150000 Total energy: -330.269407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.269407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.726221 (E_RNA) where: Base-Base interactions energy: -243.667 where: short stacking energy: -83.719 Base-Backbone interact. energy: -0.545 local terms energy: -97.514022 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 11.457 (S_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: -313.138835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.138835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.743013 (E_RNA) where: Base-Base interactions energy: -210.676 where: short stacking energy: -67.691 Base-Backbone interact. energy: -0.241 local terms energy: -112.675251 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 9.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -356.154771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.154771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.984079 (E_RNA) where: Base-Base interactions energy: -273.329 where: short stacking energy: -91.003 Base-Backbone interact. energy: -0.287 local terms energy: -92.356810 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 7.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -326.500929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.500929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.127049 (E_RNA) where: Base-Base interactions energy: -247.723 where: short stacking energy: -81.232 Base-Backbone interact. energy: -0.503 local terms energy: -84.900502 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -10.271 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -297.739958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.739958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.472027 (E_RNA) where: Base-Base interactions energy: -208.747 where: short stacking energy: -83.480 Base-Backbone interact. energy: -0.114 local terms energy: -110.611094 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 21.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -396.892809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.892809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.397419 (E_RNA) where: Base-Base interactions energy: -305.780 where: short stacking energy: -91.118 Base-Backbone interact. energy: -0.296 local terms energy: -101.688886 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 10.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -390.650854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.650854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.665939 (E_RNA) where: Base-Base interactions energy: -303.169 where: short stacking energy: -90.239 Base-Backbone interact. energy: -0.206 local terms energy: -93.775170 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -16.496 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -352.754157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.754157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.215217 (E_RNA) where: Base-Base interactions energy: -262.477 where: short stacking energy: -63.954 Base-Backbone interact. energy: -0.171 local terms energy: -96.567611 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -363.454260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.454260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.091109 (E_RNA) where: Base-Base interactions energy: -271.275 where: short stacking energy: -84.141 Base-Backbone interact. energy: -1.196 local terms energy: -102.620534 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 11.637 (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: 3 Temperature: 1.100000 Total energy: -357.722205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.722205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.438079 (E_RNA) where: Base-Base interactions energy: -257.293 where: short stacking energy: -102.440 Base-Backbone interact. energy: -0.069 local terms energy: -114.076958 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 13.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -365.009129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.009129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.107905 (E_RNA) where: Base-Base interactions energy: -275.892 where: short stacking energy: -94.134 Base-Backbone interact. energy: -0.400 local terms energy: -97.033567 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 8.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -355.048643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.048643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.089346 (E_RNA) where: Base-Base interactions energy: -251.725 where: short stacking energy: -87.667 Base-Backbone interact. energy: -0.871 local terms energy: -112.492632 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 10.041 (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: 3 Temperature: 1.250000 Total energy: -389.520867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.520867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.465947 (E_RNA) where: Base-Base interactions energy: -296.686 where: short stacking energy: -106.182 Base-Backbone interact. energy: -0.617 local terms energy: -104.163244 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 11.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -397.470575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.470575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.461518 (E_RNA) where: Base-Base interactions energy: -306.959 where: short stacking energy: -94.182 Base-Backbone interact. energy: -0.048 local terms energy: -95.454050 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -9.566 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -393.067001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.067001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.697598 (E_RNA) where: Base-Base interactions energy: -302.711 where: short stacking energy: -112.048 Base-Backbone interact. energy: -0.138 local terms energy: -101.538705 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 9.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -410.989474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.989474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.047053 (E_RNA) where: Base-Base interactions energy: -318.839 where: short stacking energy: -106.008 Base-Backbone interact. energy: -0.523 local terms energy: -104.699806 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 13.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -382.389413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.389413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.714874 (E_RNA) where: Base-Base interactions energy: -286.608 where: short stacking energy: -93.312 Base-Backbone interact. energy: -0.316 local terms energy: -108.397445 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 12.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -374.453663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.453663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.118701 (E_RNA) where: Base-Base interactions energy: -284.459 where: short stacking energy: -92.175 Base-Backbone interact. energy: -0.575 local terms energy: -97.085280 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 7.665 (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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -382.466734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.466734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.789194 (E_RNA) where: Base-Base interactions energy: -288.109 where: short stacking energy: -79.543 Base-Backbone interact. energy: -0.181 local terms energy: -98.498934 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -19.605 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: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -436.722342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.722342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.837088 (E_RNA) where: Base-Base interactions energy: -323.454 where: short stacking energy: -111.968 Base-Backbone interact. energy: -0.981 local terms energy: -117.881073 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -361.508348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.508348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.010657 (E_RNA) where: Base-Base interactions energy: -276.785 where: short stacking energy: -82.572 Base-Backbone interact. energy: -0.844 local terms energy: -98.482955 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 13.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -399.746966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.746966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.609280 (E_RNA) where: Base-Base interactions energy: -298.764 where: short stacking energy: -85.992 Base-Backbone interact. energy: -0.061 local terms energy: -109.784157 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -402.018848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.018848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.657629 (E_RNA) where: Base-Base interactions energy: -288.967 where: short stacking energy: -116.203 Base-Backbone interact. energy: -0.432 local terms energy: -123.258542 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 10.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -405.833883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.833883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.183597 (E_RNA) where: Base-Base interactions energy: -316.798 where: short stacking energy: -110.923 Base-Backbone interact. energy: -0.067 local terms energy: -95.318733 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 6.350 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -435.799446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.799446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.222751 (E_RNA) where: Base-Base interactions energy: -310.961 where: short stacking energy: -109.957 Base-Backbone interact. energy: -0.003 local terms energy: -130.258756 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -407.236504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.236504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.582680 (E_RNA) where: Base-Base interactions energy: -322.219 where: short stacking energy: -95.015 Base-Backbone interact. energy: 1.448 local terms energy: -99.023988 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -19.624 Dist. restrs. and SS energy: 12.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -396.606291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.606291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.555493 (E_RNA) where: Base-Base interactions energy: -298.961 where: short stacking energy: -98.984 Base-Backbone interact. energy: -0.451 local terms energy: -110.143029 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 12.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -381.327531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.327531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.872693 (E_RNA) where: Base-Base interactions energy: -279.535 where: short stacking energy: -87.640 Base-Backbone interact. energy: -0.062 local terms energy: -112.872981 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -466.451719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.451719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.972022 (E_RNA) where: Base-Base interactions energy: -354.230 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.459 local terms energy: -118.282557 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -31.336 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -377.876473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.876473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.495362 (E_RNA) where: Base-Base interactions energy: -285.296 where: short stacking energy: -85.133 Base-Backbone interact. energy: 0.632 local terms energy: -99.994343 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -402.177338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.177338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.085884 (E_RNA) where: Base-Base interactions energy: -297.656 where: short stacking energy: -116.494 Base-Backbone interact. energy: -0.244 local terms energy: -120.185107 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 15.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -366.706124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.706124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.286630 (E_RNA) where: Base-Base interactions energy: -281.407 where: short stacking energy: -100.892 Base-Backbone interact. energy: -0.275 local terms energy: -101.604487 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 16.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -438.397122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.397122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.309967 (E_RNA) where: Base-Base interactions energy: -310.008 where: short stacking energy: -109.012 Base-Backbone interact. energy: -0.016 local terms energy: -133.285903 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -447.870272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.870272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.571568 (E_RNA) where: Base-Base interactions energy: -326.136 where: short stacking energy: -124.191 Base-Backbone interact. energy: -0.021 local terms energy: -127.414255 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -38.239 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.659860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.659860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.290334 (E_RNA) where: Base-Base interactions energy: -323.802 where: short stacking energy: -115.149 Base-Backbone interact. energy: -0.804 local terms energy: -102.684366 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -418.811368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.811368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.692408 (E_RNA) where: Base-Base interactions energy: -317.045 where: short stacking energy: -107.687 Base-Backbone interact. energy: -0.398 local terms energy: -111.379919 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 7.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -413.388231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.388231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.782616 (E_RNA) where: Base-Base interactions energy: -313.155 where: short stacking energy: -102.882 Base-Backbone interact. energy: -0.049 local terms energy: -106.578662 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -469.645481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.645481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.362101 (E_RNA) where: Base-Base interactions energy: -356.421 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.388 local terms energy: -123.009378 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -391.554902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.554902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.256347 (E_RNA) where: Base-Base interactions energy: -285.774 where: short stacking energy: -86.877 Base-Backbone interact. energy: -0.220 local terms energy: -116.261958 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 10.701 (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: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -426.018496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.018496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.252653 (E_RNA) where: Base-Base interactions energy: -315.577 where: short stacking energy: -113.502 Base-Backbone interact. energy: 0.008 local terms energy: -120.683670 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 10.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -365.388049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.388049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.402286 (E_RNA) where: Base-Base interactions energy: -268.919 where: short stacking energy: -90.381 Base-Backbone interact. energy: -0.291 local terms energy: -105.192338 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 9.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -452.204539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.204539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.853150 (E_RNA) where: Base-Base interactions energy: -336.711 where: short stacking energy: -117.407 Base-Backbone interact. energy: -0.017 local terms energy: -123.125787 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -383.234834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.234834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.152194 (E_RNA) where: Base-Base interactions energy: -288.557 where: short stacking energy: -111.245 Base-Backbone interact. energy: 0.446 local terms energy: -108.341500 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 12.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -439.573967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.573967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.388451 (E_RNA) where: Base-Base interactions energy: -322.479 where: short stacking energy: -119.993 Base-Backbone interact. energy: -0.085 local terms energy: -124.824717 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -430.099361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.099361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.392180 (E_RNA) where: Base-Base interactions energy: -325.169 where: short stacking energy: -121.347 Base-Backbone interact. energy: -0.289 local terms energy: -115.933736 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 11.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -407.826350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.826350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.685033 (E_RNA) where: Base-Base interactions energy: -307.823 where: short stacking energy: -91.347 Base-Backbone interact. energy: -0.364 local terms energy: -104.498236 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -483.386526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.386526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.243391 (E_RNA) where: Base-Base interactions energy: -362.500 where: short stacking energy: -133.893 Base-Backbone interact. energy: -0.530 local terms energy: -123.213119 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -430.481766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.481766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.280597 (E_RNA) where: Base-Base interactions energy: -328.614 where: short stacking energy: -101.504 Base-Backbone interact. energy: 1.528 local terms energy: -110.183034 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -450.222733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.222733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.864320 (E_RNA) where: Base-Base interactions energy: -330.715 where: short stacking energy: -117.072 Base-Backbone interact. energy: -0.269 local terms energy: -129.880321 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 10.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -399.645015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.645015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.813681 (E_RNA) where: Base-Base interactions energy: -300.354 where: short stacking energy: -114.206 Base-Backbone interact. energy: -0.605 local terms energy: -108.854028 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 10.169 (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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -471.337725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.337725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.642307 (E_RNA) where: Base-Base interactions energy: -340.860 where: short stacking energy: -122.838 Base-Backbone interact. energy: -0.010 local terms energy: -138.772716 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 8.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -383.891581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.891581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.366241 (E_RNA) where: Base-Base interactions energy: -271.531 where: short stacking energy: -91.961 Base-Backbone interact. energy: -0.678 local terms energy: -120.158042 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -26.367 Dist. restrs. and SS energy: 8.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -463.366370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.366370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.448824 (E_RNA) where: Base-Base interactions energy: -370.990 where: short stacking energy: -132.309 Base-Backbone interact. energy: -0.335 local terms energy: -98.123983 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -8.868 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 6.082 (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: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -455.829953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.829953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.102591 (E_RNA) where: Base-Base interactions energy: -342.978 where: short stacking energy: -115.227 Base-Backbone interact. energy: -0.574 local terms energy: -119.550772 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -430.395800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.395800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.776224 (E_RNA) where: Base-Base interactions energy: -320.859 where: short stacking energy: -117.791 Base-Backbone interact. energy: 0.742 local terms energy: -115.658600 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -518.719125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.719125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.060757 (E_RNA) where: Base-Base interactions energy: -392.079 where: short stacking energy: -131.378 Base-Backbone interact. energy: -0.439 local terms energy: -127.542942 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -37.250 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -409.463006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.463006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.011180 (E_RNA) where: Base-Base interactions energy: -303.053 where: short stacking energy: -100.637 Base-Backbone interact. energy: -0.162 local terms energy: -110.795858 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -439.175062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.175062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.792724 (E_RNA) where: Base-Base interactions energy: -323.718 where: short stacking energy: -116.946 Base-Backbone interact. energy: -0.033 local terms energy: -129.041734 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 13.618 (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: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -421.021196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.021196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.552146 (E_RNA) where: Base-Base interactions energy: -308.823 where: short stacking energy: -95.077 Base-Backbone interact. energy: -0.301 local terms energy: -119.428024 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -475.115660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.115660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.958658 (E_RNA) where: Base-Base interactions energy: -358.408 where: short stacking energy: -116.631 Base-Backbone interact. energy: -0.184 local terms energy: -120.366022 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -410.166499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.166499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.051903 (E_RNA) where: Base-Base interactions energy: -301.499 where: short stacking energy: -110.015 Base-Backbone interact. energy: -0.533 local terms energy: -117.019744 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -472.958435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.958435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.444275 (E_RNA) where: Base-Base interactions energy: -349.436 where: short stacking energy: -131.284 Base-Backbone interact. energy: -0.075 local terms energy: -129.933421 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -387.199373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.199373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.540552 (E_RNA) where: Base-Base interactions energy: -287.360 where: short stacking energy: -95.184 Base-Backbone interact. energy: -0.349 local terms energy: -110.030899 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 9.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -411.382468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.382468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.135326 (E_RNA) where: Base-Base interactions energy: -314.664 where: short stacking energy: -104.507 Base-Backbone interact. energy: -0.022 local terms energy: -101.449260 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -470.647683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.647683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.150803 (E_RNA) where: Base-Base interactions energy: -350.696 where: short stacking energy: -135.470 Base-Backbone interact. energy: 2.223 local terms energy: -128.677904 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -517.219936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.219936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.512729 (E_RNA) where: Base-Base interactions energy: -389.167 where: short stacking energy: -134.302 Base-Backbone interact. energy: -0.537 local terms energy: -128.808371 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -449.504660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.504660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.437039 (E_RNA) where: Base-Base interactions energy: -336.304 where: short stacking energy: -126.206 Base-Backbone interact. energy: -0.711 local terms energy: -126.422046 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 13.932 (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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -413.541757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.541757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.232884 (E_RNA) where: Base-Base interactions energy: -317.860 where: short stacking energy: -90.905 Base-Backbone interact. energy: 0.483 local terms energy: -102.277904 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -483.693570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.693570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.031615 (E_RNA) where: Base-Base interactions energy: -369.436 where: short stacking energy: -120.353 Base-Backbone interact. energy: -0.010 local terms energy: -116.585719 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -30.515 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: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -398.252812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.252812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.513043 (E_RNA) where: Base-Base interactions energy: -302.158 where: short stacking energy: -101.363 Base-Backbone interact. energy: 1.507 local terms energy: -104.861986 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -473.646509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.646509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.050864 (E_RNA) where: Base-Base interactions energy: -351.561 where: short stacking energy: -123.161 Base-Backbone interact. energy: -0.386 local terms energy: -125.103543 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -33.660 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: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -409.880994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.880994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.255209 (E_RNA) where: Base-Base interactions energy: -291.884 where: short stacking energy: -94.093 Base-Backbone interact. energy: -0.211 local terms energy: -124.160603 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 6.374 (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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -437.504339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.504339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.229825 (E_RNA) where: Base-Base interactions energy: -323.170 where: short stacking energy: -106.010 Base-Backbone interact. energy: -0.559 local terms energy: -120.500896 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -395.528501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.528501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.950030 (E_RNA) where: Base-Base interactions energy: -283.589 where: short stacking energy: -102.911 Base-Backbone interact. energy: -0.486 local terms energy: -115.874349 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: 4.422 (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: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -483.531684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.531684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.323717 (E_RNA) where: Base-Base interactions energy: -364.298 where: short stacking energy: -136.624 Base-Backbone interact. energy: -0.179 local terms energy: -121.846883 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -41.998 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: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -524.804680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.804680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.038782 (E_RNA) where: Base-Base interactions energy: -392.556 where: short stacking energy: -137.056 Base-Backbone interact. energy: -0.180 local terms energy: -133.382604 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -459.268102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.268102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.638973 (E_RNA) where: Base-Base interactions energy: -333.074 where: short stacking energy: -125.755 Base-Backbone interact. energy: -0.770 local terms energy: -133.794912 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 8.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -494.812870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.812870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.381425 (E_RNA) where: Base-Base interactions energy: -368.343 where: short stacking energy: -125.425 Base-Backbone interact. energy: 0.631 local terms energy: -132.669205 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 5.569 (S_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: 10 Temperature: 1.050000 Total energy: -400.148186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.148186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.060300 (E_RNA) where: Base-Base interactions energy: -299.776 where: short stacking energy: -97.368 Base-Backbone interact. energy: -0.524 local terms energy: -105.759713 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -483.639128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.639128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.883013 (E_RNA) where: Base-Base interactions energy: -363.858 where: short stacking energy: -135.876 Base-Backbone interact. energy: -0.090 local terms energy: -121.934707 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -30.997 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: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -385.807215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.807215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.064453 (E_RNA) where: Base-Base interactions energy: -277.858 where: short stacking energy: -96.269 Base-Backbone interact. energy: -0.001 local terms energy: -115.204520 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -436.488947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.488947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.365410 (E_RNA) where: Base-Base interactions energy: -326.235 where: short stacking energy: -115.758 Base-Backbone interact. energy: -0.228 local terms energy: -119.000531 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -401.271880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.271880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.786990 (E_RNA) where: Base-Base interactions energy: -307.078 where: short stacking energy: -95.918 Base-Backbone interact. energy: 1.488 local terms energy: -102.150534 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -492.532619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.532619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.092767 (E_RNA) where: Base-Base interactions energy: -363.391 where: short stacking energy: -136.809 Base-Backbone interact. energy: -0.346 local terms energy: -133.355734 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -42.035 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: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -397.255730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.255730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.546152 (E_RNA) where: Base-Base interactions energy: -300.533 where: short stacking energy: -111.110 Base-Backbone interact. energy: 0.210 local terms energy: -109.222982 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -5.889 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 12.290 (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: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -516.605649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.605649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.747101 (E_RNA) where: Base-Base interactions energy: -387.698 where: short stacking energy: -134.165 Base-Backbone interact. energy: -0.271 local terms energy: -131.565432 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -502.317061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.317061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.326136 (E_RNA) where: Base-Base interactions energy: -377.908 where: short stacking energy: -130.163 Base-Backbone interact. energy: -0.059 local terms energy: -127.359942 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -29.646 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: 3, replica: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -441.054025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.054025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.128339 (E_RNA) where: Base-Base interactions energy: -319.202 where: short stacking energy: -114.302 Base-Backbone interact. energy: -0.167 local terms energy: -131.759972 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 10.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.470695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.470695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.243035 (E_RNA) where: Base-Base interactions energy: -365.436 where: short stacking energy: -132.478 Base-Backbone interact. energy: -0.057 local terms energy: -137.750026 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -32.777 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: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -397.524413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.524413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.832726 (E_RNA) where: Base-Base interactions energy: -306.133 where: short stacking energy: -106.896 Base-Backbone interact. energy: -0.362 local terms energy: -99.148081 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -437.541486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.541486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.567814 (E_RNA) where: Base-Base interactions energy: -331.192 where: short stacking energy: -117.048 Base-Backbone interact. energy: -0.211 local terms energy: -113.880045 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -402.089527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.089527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.462393 (E_RNA) where: Base-Base interactions energy: -309.423 where: short stacking energy: -104.427 Base-Backbone interact. energy: 1.159 local terms energy: -106.198557 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 12.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -544.870808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.870808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.844704 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.001 local terms energy: -138.089807 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -45.360 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: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -401.694530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.694530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.442113 (E_RNA) where: Base-Base interactions energy: -298.188 where: short stacking energy: -104.550 Base-Backbone interact. energy: 5.289 local terms energy: -116.422983 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -454.666909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.666909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.641309 (E_RNA) where: Base-Base interactions energy: -350.355 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.200 local terms energy: -110.085945 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -525.221706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.221706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.937313 (E_RNA) where: Base-Base interactions energy: -381.514 where: short stacking energy: -130.683 Base-Backbone interact. energy: -0.367 local terms energy: -147.056500 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -34.601 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: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -497.014470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.014470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.841874 (E_RNA) where: Base-Base interactions energy: -366.531 where: short stacking energy: -126.681 Base-Backbone interact. energy: -0.005 local terms energy: -134.306298 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -504.309082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.309082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.822730 (E_RNA) where: Base-Base interactions energy: -372.683 where: short stacking energy: -130.349 Base-Backbone interact. energy: -0.093 local terms energy: -137.408672 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -443.101022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.101022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.302430 (E_RNA) where: Base-Base interactions energy: -327.621 where: short stacking energy: -111.368 Base-Backbone interact. energy: -0.371 local terms energy: -126.310391 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 11.201 (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: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -457.432896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.432896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.599920 (E_RNA) where: Base-Base interactions energy: -341.521 where: short stacking energy: -118.041 Base-Backbone interact. energy: -0.393 local terms energy: -124.022950 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -378.965980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.965980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.518460 (E_RNA) where: Base-Base interactions energy: -284.031 where: short stacking energy: -114.441 Base-Backbone interact. energy: -0.894 local terms energy: -107.920720 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 13.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -564.178608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.178608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.229913 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.003 local terms energy: -150.356788 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -399.841228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.841228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.308418 (E_RNA) where: Base-Base interactions energy: -303.368 where: short stacking energy: -112.446 Base-Backbone interact. energy: -0.533 local terms energy: -106.408058 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 10.467 (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: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -479.630061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.630061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.914412 (E_RNA) where: Base-Base interactions energy: -354.938 where: short stacking energy: -130.758 Base-Backbone interact. energy: -0.160 local terms energy: -126.831520 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -454.058886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.058886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.871461 (E_RNA) where: Base-Base interactions energy: -343.247 where: short stacking energy: -122.330 Base-Backbone interact. energy: -1.804 local terms energy: -115.821111 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -517.205769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.205769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.435407 (E_RNA) where: Base-Base interactions energy: -396.037 where: short stacking energy: -136.526 Base-Backbone interact. energy: -0.179 local terms energy: -123.219409 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -34.353 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: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -501.439825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.439825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.134628 (E_RNA) where: Base-Base interactions energy: -371.405 where: short stacking energy: -124.468 Base-Backbone interact. energy: -0.254 local terms energy: -133.475990 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -509.582235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.582235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.994867 (E_RNA) where: Base-Base interactions energy: -372.806 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.173 local terms energy: -139.015602 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 2.413 (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: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -482.768288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.768288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.364971 (E_RNA) where: Base-Base interactions energy: -355.661 where: short stacking energy: -120.865 Base-Backbone interact. energy: -0.028 local terms energy: -131.675497 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -455.098992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.098992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.000644 (E_RNA) where: Base-Base interactions energy: -326.057 where: short stacking energy: -123.962 Base-Backbone interact. energy: -0.044 local terms energy: -133.900004 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -34.768 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: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -566.313141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.313141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.701128 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.007 local terms energy: -138.044245 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -393.372507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.372507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.314135 (E_RNA) where: Base-Base interactions energy: -285.453 where: short stacking energy: -110.464 Base-Backbone interact. energy: -0.221 local terms energy: -120.583914 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.944 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -494.017892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.017892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.953406 (E_RNA) where: Base-Base interactions energy: -370.256 where: short stacking energy: -134.965 Base-Backbone interact. energy: -0.054 local terms energy: -125.643993 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 1.936 (S_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: 13 Temperature: 1.300000 Total energy: -460.678532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.678532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.330700 (E_RNA) where: Base-Base interactions energy: -341.967 where: short stacking energy: -125.080 Base-Backbone interact. energy: -0.409 local terms energy: -122.954657 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -456.239645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.239645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.982705 (E_RNA) where: Base-Base interactions energy: -339.690 where: short stacking energy: -117.411 Base-Backbone interact. energy: -0.169 local terms energy: -123.123723 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -30.927 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -536.660683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.660683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.417552 (E_RNA) where: Base-Base interactions energy: -391.985 where: short stacking energy: -134.776 Base-Backbone interact. energy: -0.160 local terms energy: -147.690852 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -499.892996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.892996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.689952 (E_RNA) where: Base-Base interactions energy: -382.813 where: short stacking energy: -121.895 Base-Backbone interact. energy: 0.180 local terms energy: -119.057163 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -30.526 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: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -508.655310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.655310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.209059 (E_RNA) where: Base-Base interactions energy: -379.262 where: short stacking energy: -131.093 Base-Backbone interact. energy: -0.013 local terms energy: -131.444804 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -475.858111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.858111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.589424 (E_RNA) where: Base-Base interactions energy: -349.971 where: short stacking energy: -123.817 Base-Backbone interact. energy: -0.388 local terms energy: -134.230171 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 8.731 (S_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: 14 Temperature: 1.100000 Total energy: -582.658725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.658725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.948278 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.003 local terms energy: -149.152846 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -474.401615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.401615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.371371 (E_RNA) where: Base-Base interactions energy: -365.734 where: short stacking energy: -130.404 Base-Backbone interact. energy: -0.014 local terms energy: -111.623306 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -504.556739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.556739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.791485 (E_RNA) where: Base-Base interactions energy: -385.099 where: short stacking energy: -133.287 Base-Backbone interact. energy: -0.007 local terms energy: -123.685673 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -39.146 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: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -421.461662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.461662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.017424 (E_RNA) where: Base-Base interactions energy: -300.856 where: short stacking energy: -109.076 Base-Backbone interact. energy: -0.667 local terms energy: -128.919396 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -451.966080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.966080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.934825 (E_RNA) where: Base-Base interactions energy: -338.589 where: short stacking energy: -117.732 Base-Backbone interact. energy: -0.156 local terms energy: -119.189903 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -441.404747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.404747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.022281 (E_RNA) where: Base-Base interactions energy: -328.785 where: short stacking energy: -122.216 Base-Backbone interact. energy: -0.417 local terms energy: -122.820293 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 10.618 (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: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -518.945733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.945733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.893594 (E_RNA) where: Base-Base interactions energy: -371.991 where: short stacking energy: -134.721 Base-Backbone interact. energy: -0.261 local terms energy: -148.654656 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -507.835440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.835440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.931232 (E_RNA) where: Base-Base interactions energy: -373.654 where: short stacking energy: -123.572 Base-Backbone interact. energy: 0.135 local terms energy: -135.412919 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -35.926 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: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -486.460289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.460289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.750460 (E_RNA) where: Base-Base interactions energy: -368.443 where: short stacking energy: -123.389 Base-Backbone interact. energy: -0.520 local terms energy: -123.787576 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 6.290 (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: 15 Temperature: 1.050000 Total energy: -574.471523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.471523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.872840 (E_RNA) where: Base-Base interactions energy: -427.172 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.008 local terms energy: -147.693469 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -471.665341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.665341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.736567 (E_RNA) where: Base-Base interactions energy: -358.077 where: short stacking energy: -121.191 Base-Backbone interact. energy: -1.327 local terms energy: -116.332806 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -29.143 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: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -502.586668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.586668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.666718 (E_RNA) where: Base-Base interactions energy: -386.801 where: short stacking energy: -138.741 Base-Backbone interact. energy: 3.507 local terms energy: -121.372933 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -35.656 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: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -482.543805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.543805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.439628 (E_RNA) where: Base-Base interactions energy: -351.678 where: short stacking energy: -135.300 Base-Backbone interact. energy: 1.040 local terms energy: -135.801720 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -34.744 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: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -482.073782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.073782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.929249 (E_RNA) where: Base-Base interactions energy: -375.301 where: short stacking energy: -132.903 Base-Backbone interact. energy: -0.029 local terms energy: -109.599907 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -11.600 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -445.532068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.532068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.771995 (E_RNA) where: Base-Base interactions energy: -333.182 where: short stacking energy: -124.647 Base-Backbone interact. energy: 0.492 local terms energy: -120.081877 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 7.240 (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: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -467.043326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.043326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.732839 (E_RNA) where: Base-Base interactions energy: -340.355 where: short stacking energy: -130.881 Base-Backbone interact. energy: -0.259 local terms energy: -135.118430 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 8.690 (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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -514.434898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.434898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.984990 (E_RNA) where: Base-Base interactions energy: -384.995 where: short stacking energy: -137.612 Base-Backbone interact. energy: -0.282 local terms energy: -130.707746 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -511.808887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.808887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.377965 (E_RNA) where: Base-Base interactions energy: -379.149 where: short stacking energy: -125.692 Base-Backbone interact. energy: 0.370 local terms energy: -134.962030 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -585.053352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.053352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.572945 (E_RNA) where: Base-Base interactions energy: -431.108 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.202 local terms energy: -154.262759 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -488.179924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.179924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.177692 (E_RNA) where: Base-Base interactions energy: -372.853 where: short stacking energy: -114.899 Base-Backbone interact. energy: 1.803 local terms energy: -122.128037 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -516.480239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.480239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.126472 (E_RNA) where: Base-Base interactions energy: -387.008 where: short stacking energy: -136.196 Base-Backbone interact. energy: -0.067 local terms energy: -132.051053 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -41.095 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: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -472.818303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.818303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.367101 (E_RNA) where: Base-Base interactions energy: -360.487 where: short stacking energy: -118.361 Base-Backbone interact. energy: -0.098 local terms energy: -116.782846 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -483.113944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.113944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.901512 (E_RNA) where: Base-Base interactions energy: -366.055 where: short stacking energy: -131.105 Base-Backbone interact. energy: -0.099 local terms energy: -123.746983 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -477.589868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.589868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.244623 (E_RNA) where: Base-Base interactions energy: -358.325 where: short stacking energy: -126.219 Base-Backbone interact. energy: -0.014 local terms energy: -120.905366 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -34.013 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: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -474.667251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.667251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.200138 (E_RNA) where: Base-Base interactions energy: -343.562 where: short stacking energy: -124.340 Base-Backbone interact. energy: -0.295 local terms energy: -135.342559 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -452.587204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.587204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.961999 (E_RNA) where: Base-Base interactions energy: -344.728 where: short stacking energy: -128.895 Base-Backbone interact. energy: -0.671 local terms energy: -115.562476 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -522.554367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.554367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.142569 (E_RNA) where: Base-Base interactions energy: -385.564 where: short stacking energy: -132.842 Base-Backbone interact. energy: -0.742 local terms energy: -138.160890 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -599.322831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.322831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.897080 (E_RNA) where: Base-Base interactions energy: -448.728 where: short stacking energy: -176.057 Base-Backbone interact. energy: -0.042 local terms energy: -151.126972 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -499.722623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.722623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.584516 (E_RNA) where: Base-Base interactions energy: -368.676 where: short stacking energy: -126.864 Base-Backbone interact. energy: -0.007 local terms energy: -133.511994 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -530.878452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.878452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.301229 (E_RNA) where: Base-Base interactions energy: -396.445 where: short stacking energy: -144.970 Base-Backbone interact. energy: -0.336 local terms energy: -136.447179 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -474.487101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.487101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.475327 (E_RNA) where: Base-Base interactions energy: -357.923 where: short stacking energy: -128.793 Base-Backbone interact. energy: -0.270 local terms energy: -125.282275 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: 8.988 (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: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -497.904129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.904129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.513057 (E_RNA) where: Base-Base interactions energy: -387.814 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.044 local terms energy: -114.654891 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -34.498 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: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -432.848619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.848619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.335820 (E_RNA) where: Base-Base interactions energy: -340.150 where: short stacking energy: -119.598 Base-Backbone interact. energy: 0.592 local terms energy: -102.778484 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 9.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -491.706619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.706619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.504430 (E_RNA) where: Base-Base interactions energy: -368.508 where: short stacking energy: -145.871 Base-Backbone interact. energy: -0.208 local terms energy: -127.788419 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -458.315142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.315142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.992577 (E_RNA) where: Base-Base interactions energy: -349.348 where: short stacking energy: -127.928 Base-Backbone interact. energy: -0.025 local terms energy: -111.619989 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -27.418 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: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -442.355754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.355754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.861913 (E_RNA) where: Base-Base interactions energy: -328.137 where: short stacking energy: -115.305 Base-Backbone interact. energy: -0.270 local terms energy: -121.454796 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 7.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -596.742348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.742348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.893370 (E_RNA) where: Base-Base interactions energy: -443.111 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.282 local terms energy: -153.499946 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -521.818449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.818449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.594331 (E_RNA) where: Base-Base interactions energy: -384.909 where: short stacking energy: -132.006 Base-Backbone interact. energy: 0.083 local terms energy: -139.059500 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -526.782008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.782008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.800729 (E_RNA) where: Base-Base interactions energy: -385.363 where: short stacking energy: -139.354 Base-Backbone interact. energy: -0.158 local terms energy: -144.279678 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -37.463 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: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -496.659569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.659569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.819359 (E_RNA) where: Base-Base interactions energy: -384.750 where: short stacking energy: -132.300 Base-Backbone interact. energy: -0.102 local terms energy: -114.966955 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -505.512511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.512511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.842063 (E_RNA) where: Base-Base interactions energy: -379.042 where: short stacking energy: -139.898 Base-Backbone interact. energy: -0.247 local terms energy: -133.552381 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 7.330 (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: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -450.152591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.152591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.465187 (E_RNA) where: Base-Base interactions energy: -328.011 where: short stacking energy: -119.291 Base-Backbone interact. energy: 1.307 local terms energy: -134.761140 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 11.313 (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: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -497.837482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.837482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.871907 (E_RNA) where: Base-Base interactions energy: -364.850 where: short stacking energy: -135.916 Base-Backbone interact. energy: -1.325 local terms energy: -138.696484 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 7.034 (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: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -434.044931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.044931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.851549 (E_RNA) where: Base-Base interactions energy: -319.089 where: short stacking energy: -113.432 Base-Backbone interact. energy: -0.725 local terms energy: -126.909058 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 11.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -467.474385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.474385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.675235 (E_RNA) where: Base-Base interactions energy: -362.550 where: short stacking energy: -132.072 Base-Backbone interact. energy: 0.721 local terms energy: -109.845949 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -478.348193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.348193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.787532 (E_RNA) where: Base-Base interactions energy: -366.175 where: short stacking energy: -131.549 Base-Backbone interact. energy: -0.179 local terms energy: -116.433580 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -39.940 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: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -603.570303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.570303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.621154 (E_RNA) where: Base-Base interactions energy: -449.860 where: short stacking energy: -174.602 Base-Backbone interact. energy: -0.003 local terms energy: -153.758206 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -547.702175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.702175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.533814 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -148.965 Base-Backbone interact. energy: -0.016 local terms energy: -139.349319 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -523.715431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.715431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.352500 (E_RNA) where: Base-Base interactions energy: -381.873 where: short stacking energy: -136.180 Base-Backbone interact. energy: -0.417 local terms energy: -145.683604 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -512.209797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.209797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.405583 (E_RNA) where: Base-Base interactions energy: -386.041 where: short stacking energy: -139.062 Base-Backbone interact. energy: -0.449 local terms energy: -133.915733 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -467.664784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.664784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.389091 (E_RNA) where: Base-Base interactions energy: -345.348 where: short stacking energy: -122.904 Base-Backbone interact. energy: -1.339 local terms energy: -125.701482 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -481.957917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.957917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.645957 (E_RNA) where: Base-Base interactions energy: -353.299 where: short stacking energy: -132.603 Base-Backbone interact. energy: -0.163 local terms energy: -136.184607 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 7.688 (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: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -427.896599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.896599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.021516 (E_RNA) where: Base-Base interactions energy: -327.518 where: short stacking energy: -119.589 Base-Backbone interact. energy: -0.384 local terms energy: -111.119611 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -30.232 Dist. restrs. and SS energy: 11.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -493.302855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.302855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.653544 (E_RNA) where: Base-Base interactions energy: -375.387 where: short stacking energy: -140.249 Base-Backbone interact. energy: -0.487 local terms energy: -124.779938 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -410.860289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.860289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.871242 (E_RNA) where: Base-Base interactions energy: -304.123 where: short stacking energy: -109.696 Base-Backbone interact. energy: -0.106 local terms energy: -115.642851 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 9.011 (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: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -503.448936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.448936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.183145 (E_RNA) where: Base-Base interactions energy: -381.992 where: short stacking energy: -142.546 Base-Backbone interact. energy: -0.395 local terms energy: -121.796655 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -611.462961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.462961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.931657 (E_RNA) where: Base-Base interactions energy: -448.811 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.002 local terms energy: -163.118023 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -50.434 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: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -547.148847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.148847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.193383 (E_RNA) where: Base-Base interactions energy: -412.302 where: short stacking energy: -151.770 Base-Backbone interact. energy: -0.107 local terms energy: -135.783578 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -41.478 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: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -513.120457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.120457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.133434 (E_RNA) where: Base-Base interactions energy: -390.137 where: short stacking energy: -141.458 Base-Backbone interact. energy: -0.308 local terms energy: -127.406664 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -524.450636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.450636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.334915 (E_RNA) where: Base-Base interactions energy: -401.075 where: short stacking energy: -149.478 Base-Backbone interact. energy: 0.299 local terms energy: -130.559195 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 6.884 (S_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: -506.633283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.633283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.527728 (E_RNA) where: Base-Base interactions energy: -380.503 where: short stacking energy: -139.965 Base-Backbone interact. energy: -0.330 local terms energy: -131.695206 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -467.986257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.986257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.464396 (E_RNA) where: Base-Base interactions energy: -344.522 where: short stacking energy: -117.914 Base-Backbone interact. energy: -0.040 local terms energy: -127.903294 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 4.478 (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: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -482.753555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.753555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.860815 (E_RNA) where: Base-Base interactions energy: -367.234 where: short stacking energy: -139.235 Base-Backbone interact. energy: -0.338 local terms energy: -121.289108 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -430.984029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.984029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.226290 (E_RNA) where: Base-Base interactions energy: -318.407 where: short stacking energy: -110.242 Base-Backbone interact. energy: -0.739 local terms energy: -118.080755 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 6.242 (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: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -502.740449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.740449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.691790 (E_RNA) where: Base-Base interactions energy: -370.349 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.364 local terms energy: -133.978822 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -40.847 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: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -406.521033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.521033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.934794 (E_RNA) where: Base-Base interactions energy: -310.676 where: short stacking energy: -110.719 Base-Backbone interact. energy: 0.422 local terms energy: -104.680961 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -606.517419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.517419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.623239 (E_RNA) where: Base-Base interactions energy: -445.859 where: short stacking energy: -173.783 Base-Backbone interact. energy: -0.001 local terms energy: -160.762648 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -550.626732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.626732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.643281 (E_RNA) where: Base-Base interactions energy: -406.815 where: short stacking energy: -144.890 Base-Backbone interact. energy: -0.055 local terms energy: -145.867271 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -517.261992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.261992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.759336 (E_RNA) where: Base-Base interactions energy: -386.302 where: short stacking energy: -140.741 Base-Backbone interact. energy: 0.610 local terms energy: -136.094799 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -529.381711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.381711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.916726 (E_RNA) where: Base-Base interactions energy: -390.954 where: short stacking energy: -144.219 Base-Backbone interact. energy: -0.120 local terms energy: -142.842838 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -508.952318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.952318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.741183 (E_RNA) where: Base-Base interactions energy: -384.998 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.681 local terms energy: -128.061817 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -42.635 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: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -482.078879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.078879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.193618 (E_RNA) where: Base-Base interactions energy: -368.302 where: short stacking energy: -146.821 Base-Backbone interact. energy: 1.523 local terms energy: -123.415179 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 8.115 (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: 21 Temperature: 1.200000 Total energy: -452.885209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.885209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.194485 (E_RNA) where: Base-Base interactions energy: -325.511 where: short stacking energy: -112.123 Base-Backbone interact. energy: -0.576 local terms energy: -133.107791 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -539.134515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.134515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.595969 (E_RNA) where: Base-Base interactions energy: -393.930 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.003 local terms energy: -145.662733 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -43.809 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: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -408.620664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.620664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.577497 (E_RNA) where: Base-Base interactions energy: -308.876 where: short stacking energy: -112.407 Base-Backbone interact. energy: 0.091 local terms energy: -111.792904 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 11.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -407.130652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.130652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.126758 (E_RNA) where: Base-Base interactions energy: -319.667 where: short stacking energy: -109.628 Base-Backbone interact. energy: 0.979 local terms energy: -97.438901 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 8.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -611.830001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.830001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.897674 (E_RNA) where: Base-Base interactions energy: -454.744 where: short stacking energy: -177.400 Base-Backbone interact. energy: -0.003 local terms energy: -157.431075 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -559.414617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.414617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.388938 (E_RNA) where: Base-Base interactions energy: -410.282 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.240 local terms energy: -150.603549 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -531.579788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.579788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.420629 (E_RNA) where: Base-Base interactions energy: -412.103 where: short stacking energy: -153.515 Base-Backbone interact. energy: 0.491 local terms energy: -126.808309 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -508.548698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.548698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.642926 (E_RNA) where: Base-Base interactions energy: -372.371 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.250 local terms energy: -140.580460 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -504.953786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.953786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.797057 (E_RNA) where: Base-Base interactions energy: -384.579 where: short stacking energy: -140.310 Base-Backbone interact. energy: 0.129 local terms energy: -127.347337 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -476.843571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.843571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.811212 (E_RNA) where: Base-Base interactions energy: -360.092 where: short stacking energy: -140.831 Base-Backbone interact. energy: 0.897 local terms energy: -128.616076 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 10.968 (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: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -546.716962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.716962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.393277 (E_RNA) where: Base-Base interactions energy: -410.344 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.235 local terms energy: -136.814003 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -447.416977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.416977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.316944 (E_RNA) where: Base-Base interactions energy: -335.134 where: short stacking energy: -114.809 Base-Backbone interact. energy: -1.069 local terms energy: -116.114056 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -425.394104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.394104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.351069 (E_RNA) where: Base-Base interactions energy: -321.769 where: short stacking energy: -107.278 Base-Backbone interact. energy: 0.319 local terms energy: -108.901708 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -392.596402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.596402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.321368 (E_RNA) where: Base-Base interactions energy: -288.154 where: short stacking energy: -105.844 Base-Backbone interact. energy: -0.149 local terms energy: -114.018658 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 9.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -601.623882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.623882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.766747 (E_RNA) where: Base-Base interactions energy: -444.987 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.002 local terms energy: -156.777504 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -547.053459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.053459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.202626 (E_RNA) where: Base-Base interactions energy: -397.796 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.733 local terms energy: -154.673855 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 6.149 (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: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -534.470152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.470152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.681033 (E_RNA) where: Base-Base interactions energy: -393.769 where: short stacking energy: -143.350 Base-Backbone interact. energy: -0.225 local terms energy: -146.207216 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -513.364350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.364350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.164256 (E_RNA) where: Base-Base interactions energy: -386.522 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.161 local terms energy: -132.481430 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -509.410607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.410607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.722171 (E_RNA) where: Base-Base interactions energy: -382.291 where: short stacking energy: -142.440 Base-Backbone interact. energy: -0.395 local terms energy: -134.222407 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -565.247984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.247984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.470209 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.046 local terms energy: -139.872257 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -479.078737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.078737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.678439 (E_RNA) where: Base-Base interactions energy: -354.989 where: short stacking energy: -139.308 Base-Backbone interact. energy: -0.422 local terms energy: -131.266878 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 7.600 (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: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -435.186202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.186202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.937719 (E_RNA) where: Base-Base interactions energy: -330.048 where: short stacking energy: -113.312 Base-Backbone interact. energy: -0.155 local terms energy: -110.735403 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 5.752 (S_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: 23 Temperature: 1.300000 Total energy: -436.506101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.506101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.540539 (E_RNA) where: Base-Base interactions energy: -339.431 where: short stacking energy: -123.604 Base-Backbone interact. energy: 1.007 local terms energy: -105.117123 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 7.034 (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: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -406.441556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.441556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.428273 (E_RNA) where: Base-Base interactions energy: -305.833 where: short stacking energy: -102.611 Base-Backbone interact. energy: -0.131 local terms energy: -109.464346 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 8.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -598.027088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.027088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.191792 (E_RNA) where: Base-Base interactions energy: -448.236 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.000 local terms energy: -150.506605 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -557.843518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.843518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.760226 (E_RNA) where: Base-Base interactions energy: -408.828 where: short stacking energy: -151.829 Base-Backbone interact. energy: -0.796 local terms energy: -157.136296 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 8.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -534.419352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.419352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.860697 (E_RNA) where: Base-Base interactions energy: -397.789 where: short stacking energy: -137.187 Base-Backbone interact. energy: -0.873 local terms energy: -138.198704 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 2.441 (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: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -526.950207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.950207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.916476 (E_RNA) where: Base-Base interactions energy: -392.124 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.124 local terms energy: -141.412398 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -567.786055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.786055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451401 (E_RNA) where: Base-Base interactions energy: -424.753 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.002 local terms energy: -144.100658 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -506.485224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.485224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.127595 (E_RNA) where: Base-Base interactions energy: -369.982 where: short stacking energy: -139.221 Base-Backbone interact. energy: -0.308 local terms energy: -140.221984 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -467.867968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.867968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.468809 (E_RNA) where: Base-Base interactions energy: -351.694 where: short stacking energy: -124.131 Base-Backbone interact. energy: 1.491 local terms energy: -122.265501 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 4.601 (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: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -468.564419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.564419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.425950 (E_RNA) where: Base-Base interactions energy: -336.304 where: short stacking energy: -126.709 Base-Backbone interact. energy: -0.315 local terms energy: -136.806999 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 4.862 (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: 24 Temperature: 1.300000 Total energy: -434.395318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.395318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.875753 (E_RNA) where: Base-Base interactions energy: -329.992 where: short stacking energy: -109.201 Base-Backbone interact. energy: -0.175 local terms energy: -108.708316 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -32.766 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: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -405.903678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.903678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.600908 (E_RNA) where: Base-Base interactions energy: -296.507 where: short stacking energy: -104.002 Base-Backbone interact. energy: -0.203 local terms energy: -119.890674 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 10.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -596.347292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.347292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.561779 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.002 local terms energy: -162.416596 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -546.057568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.057568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.102732 (E_RNA) where: Base-Base interactions energy: -403.790 where: short stacking energy: -142.438 Base-Backbone interact. energy: -0.166 local terms energy: -146.146983 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -534.891308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.891308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.079610 (E_RNA) where: Base-Base interactions energy: -403.906 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.403 local terms energy: -136.770773 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -40.770 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: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -579.571739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.571739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.182614 (E_RNA) where: Base-Base interactions energy: -424.657 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.042 local terms energy: -155.483435 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -50.633 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: 25 Temperature: 1.100000 Total energy: -519.425632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.425632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.752864 (E_RNA) where: Base-Base interactions energy: -389.378 where: short stacking energy: -132.359 Base-Backbone interact. energy: -0.676 local terms energy: -131.908119 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -443.410916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.410916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.955692 (E_RNA) where: Base-Base interactions energy: -333.056 where: short stacking energy: -115.409 Base-Backbone interact. energy: 0.876 local terms energy: -117.775719 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: 6.545 (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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -480.508835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.508835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.876449 (E_RNA) where: Base-Base interactions energy: -358.970 where: short stacking energy: -136.307 Base-Backbone interact. energy: -0.339 local terms energy: -130.567307 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 9.368 (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: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -459.234738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.234738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.933161 (E_RNA) where: Base-Base interactions energy: -336.081 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.422 local terms energy: -125.430510 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -423.495453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.495453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.059893 (E_RNA) where: Base-Base interactions energy: -328.625 where: short stacking energy: -117.810 Base-Backbone interact. energy: 0.497 local terms energy: -103.350266 where: bonds (distance) C4'-P energy: -10.411 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -377.489077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.489077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.200552 (E_RNA) where: Base-Base interactions energy: -291.076 where: short stacking energy: -104.260 Base-Backbone interact. energy: 2.062 local terms energy: -107.274450 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 18.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -600.878324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.878324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.010285 (E_RNA) where: Base-Base interactions energy: -438.475 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.042 local terms energy: -162.493278 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -551.156947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.156947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.020626 (E_RNA) where: Base-Base interactions energy: -407.295 where: short stacking energy: -150.523 Base-Backbone interact. energy: -0.149 local terms energy: -149.576179 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 5.864 (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: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -587.492019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.492019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.965855 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.048 local terms energy: -156.465893 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -535.077800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.077800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.853801 (E_RNA) where: Base-Base interactions energy: -400.403 where: short stacking energy: -149.826 Base-Backbone interact. energy: -0.079 local terms energy: -138.371994 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 3.776 (S_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: 26 Temperature: 1.100000 Total energy: -506.710520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.710520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.234275 (E_RNA) where: Base-Base interactions energy: -369.146 where: short stacking energy: -140.249 Base-Backbone interact. energy: -0.363 local terms energy: -142.725618 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -463.490897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.490897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.500894 (E_RNA) where: Base-Base interactions energy: -346.922 where: short stacking energy: -122.457 Base-Backbone interact. energy: 0.527 local terms energy: -125.105158 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -459.420612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.420612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.295769 (E_RNA) where: Base-Base interactions energy: -346.370 where: short stacking energy: -117.706 Base-Backbone interact. energy: -0.012 local terms energy: -114.913539 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -483.062814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.062814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.066406 (E_RNA) where: Base-Base interactions energy: -359.257 where: short stacking energy: -135.673 Base-Backbone interact. energy: -0.318 local terms energy: -128.491022 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -452.386213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.386213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.576941 (E_RNA) where: Base-Base interactions energy: -345.435 where: short stacking energy: -122.937 Base-Backbone interact. energy: -0.679 local terms energy: -110.462625 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -32.777 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: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -424.007895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.007895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.846668 (E_RNA) where: Base-Base interactions energy: -314.427 where: short stacking energy: -104.413 Base-Backbone interact. energy: -0.038 local terms energy: -115.381757 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 5.839 (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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -604.765416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.765416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.138191 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.001 local terms energy: -168.637394 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -50.733 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: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -598.844743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.844743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.158460 (E_RNA) where: Base-Base interactions energy: -434.621 where: short stacking energy: -163.605 Base-Backbone interact. energy: -1.360 local terms energy: -163.852503 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -543.506311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.506311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.889099 (E_RNA) where: Base-Base interactions energy: -413.171 where: short stacking energy: -158.771 Base-Backbone interact. energy: -0.430 local terms energy: -136.288179 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 6.383 (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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -530.251559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.251559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.532745 (E_RNA) where: Base-Base interactions energy: -388.208 where: short stacking energy: -144.885 Base-Backbone interact. energy: -0.027 local terms energy: -146.297413 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -506.223678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.223678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.199790 (E_RNA) where: Base-Base interactions energy: -369.917 where: short stacking energy: -138.287 Base-Backbone interact. energy: -0.730 local terms energy: -139.552881 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -471.913136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.913136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.720322 (E_RNA) where: Base-Base interactions energy: -354.863 where: short stacking energy: -127.674 Base-Backbone interact. energy: -0.478 local terms energy: -122.379298 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 5.807 (S_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: 27 Temperature: 1.200000 Total energy: -444.057310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.057310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.670561 (E_RNA) where: Base-Base interactions energy: -325.951 where: short stacking energy: -110.539 Base-Backbone interact. energy: -0.289 local terms energy: -125.430430 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -469.362499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.362499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.776450 (E_RNA) where: Base-Base interactions energy: -347.781 where: short stacking energy: -115.545 Base-Backbone interact. energy: -0.338 local terms energy: -127.657717 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -479.482997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.482997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.033012 (E_RNA) where: Base-Base interactions energy: -360.583 where: short stacking energy: -131.586 Base-Backbone interact. energy: 1.270 local terms energy: -126.991453 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -445.968745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.968745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.158237 (E_RNA) where: Base-Base interactions energy: -351.047 where: short stacking energy: -130.933 Base-Backbone interact. energy: -0.175 local terms energy: -106.678347 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 10.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -605.080086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.080086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.472617 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.695 local terms energy: -164.875116 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -599.003173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.003173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.075835 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.360 local terms energy: -160.562063 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -521.261375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.261375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.351188 (E_RNA) where: Base-Base interactions energy: -386.165 where: short stacking energy: -139.909 Base-Backbone interact. energy: 0.443 local terms energy: -139.628887 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -37.546 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: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -532.772274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.772274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.915621 (E_RNA) where: Base-Base interactions energy: -393.618 where: short stacking energy: -137.835 Base-Backbone interact. energy: 3.197 local terms energy: -148.494497 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -477.894157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.894157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.436777 (E_RNA) where: Base-Base interactions energy: -352.525 where: short stacking energy: -118.566 Base-Backbone interact. energy: -0.987 local terms energy: -127.924688 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -33.037 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: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -494.572180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.572180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.200895 (E_RNA) where: Base-Base interactions energy: -364.892 where: short stacking energy: -138.292 Base-Backbone interact. energy: -0.779 local terms energy: -133.529842 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -468.427265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.427265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.391588 (E_RNA) where: Base-Base interactions energy: -347.915 where: short stacking energy: -127.573 Base-Backbone interact. energy: -0.083 local terms energy: -125.393768 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -428.672610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.672610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.161347 (E_RNA) where: Base-Base interactions energy: -335.004 where: short stacking energy: -120.336 Base-Backbone interact. energy: 0.265 local terms energy: -101.422530 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 7.489 (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: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -473.953360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.953360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.831856 (E_RNA) where: Base-Base interactions energy: -357.082 where: short stacking energy: -138.631 Base-Backbone interact. energy: -0.303 local terms energy: -121.683326 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -428.308705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.308705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.525643 (E_RNA) where: Base-Base interactions energy: -323.106 where: short stacking energy: -110.824 Base-Backbone interact. energy: -0.962 local terms energy: -115.457805 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 11.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -607.107855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.107855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.237482 (E_RNA) where: Base-Base interactions energy: -442.777 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.003 local terms energy: -164.723505 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -590.994385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.994385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.257292 (E_RNA) where: Base-Base interactions energy: -437.680 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.002 local terms energy: -153.574694 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -534.299035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.299035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.032446 (E_RNA) where: Base-Base interactions energy: -392.579 where: short stacking energy: -136.999 Base-Backbone interact. energy: -0.247 local terms energy: -144.206614 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -35.317 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: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -529.576712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.576712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.933944 (E_RNA) where: Base-Base interactions energy: -398.888 where: short stacking energy: -149.690 Base-Backbone interact. energy: 0.424 local terms energy: -138.470196 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 7.357 (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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -490.291065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.291065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.319791 (E_RNA) where: Base-Base interactions energy: -365.188 where: short stacking energy: -123.288 Base-Backbone interact. energy: 0.196 local terms energy: -129.328251 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -31.499 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: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -506.776769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.776769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.831670 (E_RNA) where: Base-Base interactions energy: -381.021 where: short stacking energy: -136.119 Base-Backbone interact. energy: -0.975 local terms energy: -128.835380 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -39.313 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: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -460.889271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.889271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.374554 (E_RNA) where: Base-Base interactions energy: -354.702 where: short stacking energy: -125.266 Base-Backbone interact. energy: -0.100 local terms energy: -109.572654 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -466.295972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.295972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.243076 (E_RNA) where: Base-Base interactions energy: -345.655 where: short stacking energy: -122.885 Base-Backbone interact. energy: -0.261 local terms energy: -123.327540 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -425.086875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.086875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.570220 (E_RNA) where: Base-Base interactions energy: -322.199 where: short stacking energy: -125.478 Base-Backbone interact. energy: 0.083 local terms energy: -116.453868 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 13.483 (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: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -455.492761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.492761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.110794 (E_RNA) where: Base-Base interactions energy: -349.964 where: short stacking energy: -126.255 Base-Backbone interact. energy: 1.028 local terms energy: -113.174826 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 6.618 (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: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -609.517802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.517802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.826055 (E_RNA) where: Base-Base interactions energy: -443.318 where: short stacking energy: -171.587 Base-Backbone interact. energy: -0.000 local terms energy: -166.948979 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -595.918277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.918277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.748466 (E_RNA) where: Base-Base interactions energy: -431.056 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.010 local terms energy: -165.683033 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -49.969 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: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -541.781403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.781403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.985951 (E_RNA) where: Base-Base interactions energy: -410.067 where: short stacking energy: -150.170 Base-Backbone interact. energy: -0.316 local terms energy: -137.602962 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 6.205 (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: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -528.495945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.495945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.542470 (E_RNA) where: Base-Base interactions energy: -395.392 where: short stacking energy: -149.643 Base-Backbone interact. energy: -0.552 local terms energy: -139.598432 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -504.653084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.653084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.261454 (E_RNA) where: Base-Base interactions energy: -381.756 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.619 local terms energy: -127.886340 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -495.934662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.934662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.803932 (E_RNA) where: Base-Base interactions energy: -362.450 where: short stacking energy: -133.934 Base-Backbone interact. energy: 0.097 local terms energy: -137.450913 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -34.639 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: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -485.564966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.564966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.850462 (E_RNA) where: Base-Base interactions energy: -345.113 where: short stacking energy: -123.510 Base-Backbone interact. energy: -0.418 local terms energy: -141.318777 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -448.372740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.372740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.354067 (E_RNA) where: Base-Base interactions energy: -337.214 where: short stacking energy: -126.798 Base-Backbone interact. energy: -0.197 local terms energy: -124.943658 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 13.981 (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: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -455.766770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.766770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.888417 (E_RNA) where: Base-Base interactions energy: -335.641 where: short stacking energy: -118.585 Base-Backbone interact. energy: -0.106 local terms energy: -129.141660 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -433.535293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.535293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.593627 (E_RNA) where: Base-Base interactions energy: -329.360 where: short stacking energy: -119.102 Base-Backbone interact. energy: 0.668 local terms energy: -113.901265 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -603.709176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.709176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.993347 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.002 local terms energy: -164.042398 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -599.138241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.138241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.272212 (E_RNA) where: Base-Base interactions energy: -434.510 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.126 local terms energy: -164.636031 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -541.401573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.401573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.642662 (E_RNA) where: Base-Base interactions energy: -410.063 where: short stacking energy: -151.374 Base-Backbone interact. energy: -0.225 local terms energy: -137.354295 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -536.973104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.973104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.725294 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -154.755 Base-Backbone interact. energy: -2.018 local terms energy: -137.578245 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -519.190657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.190657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.520243 (E_RNA) where: Base-Base interactions energy: -385.570 where: short stacking energy: -145.539 Base-Backbone interact. energy: 0.910 local terms energy: -136.860393 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 2.330 (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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -484.129663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.129663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.369257 (E_RNA) where: Base-Base interactions energy: -361.429 where: short stacking energy: -133.937 Base-Backbone interact. energy: -0.080 local terms energy: -125.860587 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -38.706 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: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -484.256618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.256618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.747959 (E_RNA) where: Base-Base interactions energy: -356.400 where: short stacking energy: -131.715 Base-Backbone interact. energy: -0.060 local terms energy: -132.290694 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -472.162036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.162036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.897377 (E_RNA) where: Base-Base interactions energy: -347.939 where: short stacking energy: -125.228 Base-Backbone interact. energy: -0.329 local terms energy: -129.629396 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -437.176278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.176278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.458392 (E_RNA) where: Base-Base interactions energy: -330.985 where: short stacking energy: -118.786 Base-Backbone interact. energy: -0.095 local terms energy: -111.378101 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -420.201618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.201618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.312514 (E_RNA) where: Base-Base interactions energy: -314.937 where: short stacking energy: -113.330 Base-Backbone interact. energy: 1.802 local terms energy: -111.177688 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -610.978227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.978227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.357178 (E_RNA) where: Base-Base interactions energy: -445.424 where: short stacking energy: -175.020 Base-Backbone interact. energy: -0.122 local terms energy: -165.810993 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -48.682 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: 32 Temperature: 0.950000 Total energy: -598.989542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.989542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.381503 (E_RNA) where: Base-Base interactions energy: -430.505 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.122 local terms energy: -169.800988 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -524.259399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.259399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.226506 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -137.821 Base-Backbone interact. energy: -0.928 local terms energy: -132.811905 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 5.967 (S_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: 32 Temperature: 1.050000 Total energy: -541.602467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.602467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.439126 (E_RNA) where: Base-Base interactions energy: -390.452 where: short stacking energy: -149.334 Base-Backbone interact. energy: -1.337 local terms energy: -152.650495 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -43.406 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -514.758283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.758283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.958738 (E_RNA) where: Base-Base interactions energy: -382.930 where: short stacking energy: -139.438 Base-Backbone interact. energy: -0.838 local terms energy: -134.191415 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -494.154334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.154334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.714964 (E_RNA) where: Base-Base interactions energy: -358.284 where: short stacking energy: -130.150 Base-Backbone interact. energy: -0.402 local terms energy: -138.571050 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -484.473420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.473420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.519348 (E_RNA) where: Base-Base interactions energy: -356.981 where: short stacking energy: -138.955 Base-Backbone interact. energy: -0.074 local terms energy: -133.464856 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -466.888440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.888440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.156949 (E_RNA) where: Base-Base interactions energy: -350.466 where: short stacking energy: -128.977 Base-Backbone interact. energy: -0.035 local terms energy: -122.306730 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -437.494803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.494803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.721763 (E_RNA) where: Base-Base interactions energy: -320.603 where: short stacking energy: -111.655 Base-Backbone interact. energy: 2.350 local terms energy: -132.468837 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 13.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -429.569324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.569324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.272536 (E_RNA) where: Base-Base interactions energy: -330.888 where: short stacking energy: -117.642 Base-Backbone interact. energy: -1.154 local terms energy: -105.230247 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 7.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -604.858360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.858360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.097157 (E_RNA) where: Base-Base interactions energy: -444.483 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.002 local terms energy: -160.611629 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -593.604601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.604601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.038270 (E_RNA) where: Base-Base interactions energy: -429.649 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.018 local terms energy: -164.371424 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -50.276 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: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -522.873048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.873048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.451189 (E_RNA) where: Base-Base interactions energy: -391.377 where: short stacking energy: -143.854 Base-Backbone interact. energy: -0.488 local terms energy: -139.585850 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 8.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -528.246986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.246986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.683477 (E_RNA) where: Base-Base interactions energy: -393.811 where: short stacking energy: -150.358 Base-Backbone interact. energy: 4.357 local terms energy: -141.229431 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 2.436 (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: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -526.397843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.397843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.200642 (E_RNA) where: Base-Base interactions energy: -385.269 where: short stacking energy: -140.594 Base-Backbone interact. energy: -1.042 local terms energy: -143.889072 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -500.943813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.943813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.944307 (E_RNA) where: Base-Base interactions energy: -366.026 where: short stacking energy: -133.916 Base-Backbone interact. energy: -0.348 local terms energy: -140.570285 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -492.695513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.695513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.894823 (E_RNA) where: Base-Base interactions energy: -385.707 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.387 local terms energy: -108.826400 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -471.592591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.592591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.985232 (E_RNA) where: Base-Base interactions energy: -348.101 where: short stacking energy: -123.537 Base-Backbone interact. energy: 1.166 local terms energy: -128.050444 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -30.767 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: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -426.992905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.992905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.008388 (E_RNA) where: Base-Base interactions energy: -326.894 where: short stacking energy: -110.894 Base-Backbone interact. energy: 3.581 local terms energy: -111.695225 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -421.772423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.772423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.359823 (E_RNA) where: Base-Base interactions energy: -325.579 where: short stacking energy: -117.830 Base-Backbone interact. energy: 1.482 local terms energy: -109.262406 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: 11.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -608.700774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.700774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.105222 (E_RNA) where: Base-Base interactions energy: -448.139 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.001 local terms energy: -160.965505 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.647 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: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -603.382667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.382667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.470087 (E_RNA) where: Base-Base interactions energy: -443.483 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.001 local terms energy: -159.986174 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -531.185312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.185312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.069367 (E_RNA) where: Base-Base interactions energy: -397.014 where: short stacking energy: -136.728 Base-Backbone interact. energy: 0.263 local terms energy: -136.318211 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -37.244 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -535.887070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.887070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.682950 (E_RNA) where: Base-Base interactions energy: -394.346 where: short stacking energy: -145.576 Base-Backbone interact. energy: 0.756 local terms energy: -143.092904 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -509.927278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.927278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.437221 (E_RNA) where: Base-Base interactions energy: -384.005 where: short stacking energy: -143.876 Base-Backbone interact. energy: -0.568 local terms energy: -129.863980 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -42.172 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: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -493.846847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.846847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.193039 (E_RNA) where: Base-Base interactions energy: -375.473 where: short stacking energy: -137.161 Base-Backbone interact. energy: -0.477 local terms energy: -120.243252 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -38.179 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: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -492.696472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.696472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.854045 (E_RNA) where: Base-Base interactions energy: -350.493 where: short stacking energy: -132.374 Base-Backbone interact. energy: -0.176 local terms energy: -146.306382 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -465.804004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.804004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.349176 (E_RNA) where: Base-Base interactions energy: -352.575 where: short stacking energy: -135.615 Base-Backbone interact. energy: -0.045 local terms energy: -116.729150 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -35.410 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: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -449.568217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.568217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.010851 (E_RNA) where: Base-Base interactions energy: -331.373 where: short stacking energy: -122.877 Base-Backbone interact. energy: -1.549 local terms energy: -129.088427 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 12.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -407.080783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.080783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.640618 (E_RNA) where: Base-Base interactions energy: -297.876 where: short stacking energy: -119.639 Base-Backbone interact. energy: 2.479 local terms energy: -122.243952 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 10.560 (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: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -599.367146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.367146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.715321 (E_RNA) where: Base-Base interactions energy: -436.397 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.815 local terms energy: -162.503228 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -598.748393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.748393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.762363 (E_RNA) where: Base-Base interactions energy: -438.594 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.002 local terms energy: -160.166697 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -528.965646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.965646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.399552 (E_RNA) where: Base-Base interactions energy: -385.222 where: short stacking energy: -144.568 Base-Backbone interact. energy: 1.190 local terms energy: -148.367160 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -38.703 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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -528.636885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.636885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.509599 (E_RNA) where: Base-Base interactions energy: -388.742 where: short stacking energy: -146.840 Base-Backbone interact. energy: -1.299 local terms energy: -141.468696 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -531.067792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.067792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.517374 (E_RNA) where: Base-Base interactions energy: -391.219 where: short stacking energy: -137.355 Base-Backbone interact. energy: -1.435 local terms energy: -138.863436 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -497.809962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.809962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.774223 (E_RNA) where: Base-Base interactions energy: -373.847 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.277 local terms energy: -127.319775 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -477.107041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.107041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.967568 (E_RNA) where: Base-Base interactions energy: -359.953 where: short stacking energy: -131.316 Base-Backbone interact. energy: -0.437 local terms energy: -122.577488 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -476.008105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.008105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.759698 (E_RNA) where: Base-Base interactions energy: -366.380 where: short stacking energy: -137.894 Base-Backbone interact. energy: -0.440 local terms energy: -115.939913 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -447.947234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.947234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.731698 (E_RNA) where: Base-Base interactions energy: -334.532 where: short stacking energy: -112.532 Base-Backbone interact. energy: -0.449 local terms energy: -117.749878 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -412.748462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.748462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.935653 (E_RNA) where: Base-Base interactions energy: -323.921 where: short stacking energy: -127.551 Base-Backbone interact. energy: 1.167 local terms energy: -101.182310 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: 11.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -605.861365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.861365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.033915 (E_RNA) where: Base-Base interactions energy: -445.451 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.002 local terms energy: -160.581803 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -596.136824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.136824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.060057 (E_RNA) where: Base-Base interactions energy: -443.504 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.001 local terms energy: -153.555161 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -542.378750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.378750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.432484 (E_RNA) where: Base-Base interactions energy: -394.203 where: short stacking energy: -146.928 Base-Backbone interact. energy: -0.391 local terms energy: -152.839015 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 5.054 (S_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: -534.053824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.053824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.295415 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -152.734 Base-Backbone interact. energy: 3.828 local terms energy: -134.526778 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -508.835554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.835554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.091148 (E_RNA) where: Base-Base interactions energy: -369.959 where: short stacking energy: -136.516 Base-Backbone interact. energy: -0.233 local terms energy: -140.936154 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -518.287193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.287193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.319976 (E_RNA) where: Base-Base interactions energy: -394.521 where: short stacking energy: -133.610 Base-Backbone interact. energy: 0.938 local terms energy: -126.737432 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -475.891136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.891136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.601181 (E_RNA) where: Base-Base interactions energy: -355.587 where: short stacking energy: -126.277 Base-Backbone interact. energy: -0.528 local terms energy: -122.486203 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -34.182 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: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -471.131989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.131989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.101636 (E_RNA) where: Base-Base interactions energy: -349.601 where: short stacking energy: -127.283 Base-Backbone interact. energy: -1.268 local terms energy: -129.231938 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 8.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -451.154766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.154766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.077310 (E_RNA) where: Base-Base interactions energy: -351.286 where: short stacking energy: -122.284 Base-Backbone interact. energy: 0.796 local terms energy: -106.587399 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 5.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -389.528522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.528522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.630388 (E_RNA) where: Base-Base interactions energy: -297.522 where: short stacking energy: -110.642 Base-Backbone interact. energy: -0.528 local terms energy: -104.446571 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 12.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -602.345283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.345283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.652912 (E_RNA) where: Base-Base interactions energy: -438.723 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.002 local terms energy: -163.927261 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -549.226397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.226397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.774098 (E_RNA) where: Base-Base interactions energy: -399.599 where: short stacking energy: -148.457 Base-Backbone interact. energy: -0.859 local terms energy: -152.315911 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -43.158 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: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -591.021393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.021393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.516509 (E_RNA) where: Base-Base interactions energy: -445.040 where: short stacking energy: -174.900 Base-Backbone interact. energy: -0.010 local terms energy: -146.466896 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -521.726028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.726028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.509726 (E_RNA) where: Base-Base interactions energy: -384.981 where: short stacking energy: -143.187 Base-Backbone interact. energy: -0.306 local terms energy: -138.222181 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -515.213487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.213487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.664220 (E_RNA) where: Base-Base interactions energy: -377.697 where: short stacking energy: -143.505 Base-Backbone interact. energy: -0.720 local terms energy: -141.246481 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 4.451 (S_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: 37 Temperature: 1.150000 Total energy: -508.485261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.485261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.370478 (E_RNA) where: Base-Base interactions energy: -370.353 where: short stacking energy: -138.640 Base-Backbone interact. energy: -0.960 local terms energy: -140.057943 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -39.099 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: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -479.434005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.434005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.554797 (E_RNA) where: Base-Base interactions energy: -365.074 where: short stacking energy: -136.595 Base-Backbone interact. energy: 2.779 local terms energy: -126.260549 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 9.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -440.535957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.535957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.748451 (E_RNA) where: Base-Base interactions energy: -332.686 where: short stacking energy: -118.019 Base-Backbone interact. energy: 2.081 local terms energy: -116.143005 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -455.713195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.713195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.950430 (E_RNA) where: Base-Base interactions energy: -335.537 where: short stacking energy: -114.934 Base-Backbone interact. energy: -1.273 local terms energy: -124.140037 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 5.237 (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: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -405.821346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.821346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.501660 (E_RNA) where: Base-Base interactions energy: -317.764 where: short stacking energy: -114.829 Base-Backbone interact. energy: 12.132 local terms energy: -112.869806 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 12.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -605.542081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.542081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.761037 (E_RNA) where: Base-Base interactions energy: -438.290 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.002 local terms energy: -169.059526 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -553.653439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.653439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.933175 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.504 local terms energy: -135.344485 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -590.287572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.287572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.544179 (E_RNA) where: Base-Base interactions energy: -432.635 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.320 local terms energy: -157.588971 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -528.730931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.730931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.023173 (E_RNA) where: Base-Base interactions energy: -396.286 where: short stacking energy: -141.220 Base-Backbone interact. energy: 0.193 local terms energy: -134.929455 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -41.451 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: 38 Temperature: 1.100000 Total energy: -532.735093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.735093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.753229 (E_RNA) where: Base-Base interactions energy: -400.823 where: short stacking energy: -151.942 Base-Backbone interact. energy: 0.740 local terms energy: -134.670702 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -509.721791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.721791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.063992 (E_RNA) where: Base-Base interactions energy: -374.692 where: short stacking energy: -141.549 Base-Backbone interact. energy: 1.929 local terms energy: -140.301841 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -39.288 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: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -496.667655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.667655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.556040 (E_RNA) where: Base-Base interactions energy: -373.133 where: short stacking energy: -137.755 Base-Backbone interact. energy: -0.514 local terms energy: -131.909602 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 8.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -461.032119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.032119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.840086 (E_RNA) where: Base-Base interactions energy: -341.291 where: short stacking energy: -127.982 Base-Backbone interact. energy: 0.298 local terms energy: -123.847809 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -31.341 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: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -456.308777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.308777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.281125 (E_RNA) where: Base-Base interactions energy: -345.848 where: short stacking energy: -129.397 Base-Backbone interact. energy: 0.109 local terms energy: -120.541720 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -393.138828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.138828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.206287 (E_RNA) where: Base-Base interactions energy: -300.480 where: short stacking energy: -102.562 Base-Backbone interact. energy: 2.595 local terms energy: -104.537424 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 9.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -595.801708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.801708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.237058 (E_RNA) where: Base-Base interactions energy: -440.868 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.049 local terms energy: -155.386668 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -588.472589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.472589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.003790 (E_RNA) where: Base-Base interactions energy: -433.763 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.000 local terms energy: -155.240575 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -543.315975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.315975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.177722 (E_RNA) where: Base-Base interactions energy: -405.685 where: short stacking energy: -153.241 Base-Backbone interact. energy: -1.012 local terms energy: -139.480627 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -41.863 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -536.237329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.237329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.327511 (E_RNA) where: Base-Base interactions energy: -393.366 where: short stacking energy: -142.004 Base-Backbone interact. energy: -0.079 local terms energy: -146.210500 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -533.114293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.114293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.219774 (E_RNA) where: Base-Base interactions energy: -402.036 where: short stacking energy: -149.524 Base-Backbone interact. energy: -1.768 local terms energy: -131.415953 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -42.012 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: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -523.020700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.020700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.438024 (E_RNA) where: Base-Base interactions energy: -385.409 where: short stacking energy: -140.849 Base-Backbone interact. energy: -0.483 local terms energy: -141.545850 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -477.257347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.257347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.230363 (E_RNA) where: Base-Base interactions energy: -367.432 where: short stacking energy: -138.595 Base-Backbone interact. energy: 1.068 local terms energy: -119.866836 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -472.687560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.687560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.996395 (E_RNA) where: Base-Base interactions energy: -359.502 where: short stacking energy: -137.633 Base-Backbone interact. energy: -0.605 local terms energy: -120.889475 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -424.588730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.588730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.467669 (E_RNA) where: Base-Base interactions energy: -312.007 where: short stacking energy: -108.213 Base-Backbone interact. energy: 2.848 local terms energy: -122.308518 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -396.868003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.868003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.427948 (E_RNA) where: Base-Base interactions energy: -297.822 where: short stacking energy: -107.727 Base-Backbone interact. energy: -0.239 local terms energy: -111.703269 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 12.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -601.176100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.176100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.337629 (E_RNA) where: Base-Base interactions energy: -436.003 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.002 local terms energy: -165.510768 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -595.158669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.158669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.443891 (E_RNA) where: Base-Base interactions energy: -431.441 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.285 local terms energy: -163.717763 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -544.763084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.763084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.500785 (E_RNA) where: Base-Base interactions energy: -405.136 where: short stacking energy: -148.144 Base-Backbone interact. energy: 2.821 local terms energy: -144.185724 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -37.952 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: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -529.698876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.698876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.575635 (E_RNA) where: Base-Base interactions energy: -384.969 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.369 local terms energy: -147.237983 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -524.885096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.885096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.350491 (E_RNA) where: Base-Base interactions energy: -393.526 where: short stacking energy: -145.593 Base-Backbone interact. energy: -0.604 local terms energy: -133.220937 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -35.545 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: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -515.485026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.485026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.107705 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -132.895 Base-Backbone interact. energy: -0.390 local terms energy: -129.615895 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -479.334312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.334312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.283219 (E_RNA) where: Base-Base interactions energy: -359.499 where: short stacking energy: -131.435 Base-Backbone interact. energy: 2.327 local terms energy: -131.111322 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 8.949 (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: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -453.014711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.014711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.320405 (E_RNA) where: Base-Base interactions energy: -342.637 where: short stacking energy: -116.934 Base-Backbone interact. energy: -0.694 local terms energy: -117.989306 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 8.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -418.646797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.646797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.744492 (E_RNA) where: Base-Base interactions energy: -323.694 where: short stacking energy: -105.611 Base-Backbone interact. energy: -0.659 local terms energy: -106.392344 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 12.098 (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: 40 Temperature: 1.350000 Total energy: -432.456812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.456812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.555449 (E_RNA) where: Base-Base interactions energy: -326.497 where: short stacking energy: -116.728 Base-Backbone interact. energy: -0.487 local terms energy: -111.571421 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -606.454248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.454248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.618116 (E_RNA) where: Base-Base interactions energy: -438.026 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.041 local terms energy: -168.551051 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -592.618725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.618725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.873314 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.000 local terms energy: -159.448495 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.007 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: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -552.754672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.754672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.897340 (E_RNA) where: Base-Base interactions energy: -406.784 where: short stacking energy: -149.394 Base-Backbone interact. energy: -0.098 local terms energy: -148.015228 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -545.469026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.469026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.633252 (E_RNA) where: Base-Base interactions energy: -401.887 where: short stacking energy: -144.305 Base-Backbone interact. energy: -0.432 local terms energy: -144.313903 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -39.019 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: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -518.704291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.704291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.218651 (E_RNA) where: Base-Base interactions energy: -396.245 where: short stacking energy: -139.448 Base-Backbone interact. energy: -0.557 local terms energy: -123.416236 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -515.040187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.040187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.594338 (E_RNA) where: Base-Base interactions energy: -376.330 where: short stacking energy: -139.840 Base-Backbone interact. energy: 2.280 local terms energy: -142.544916 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -43.507 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: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -481.663975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.663975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.275484 (E_RNA) where: Base-Base interactions energy: -367.592 where: short stacking energy: -143.552 Base-Backbone interact. energy: 2.596 local terms energy: -123.279281 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -422.346734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.346734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.414371 (E_RNA) where: Base-Base interactions energy: -325.435 where: short stacking energy: -114.556 Base-Backbone interact. energy: -0.641 local terms energy: -109.338057 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 13.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -457.902123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.902123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.445281 (E_RNA) where: Base-Base interactions energy: -347.028 where: short stacking energy: -108.004 Base-Backbone interact. energy: -0.216 local terms energy: -112.200777 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -30.206 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: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -410.791103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.791103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.991384 (E_RNA) where: Base-Base interactions energy: -303.809 where: short stacking energy: -102.143 Base-Backbone interact. energy: 6.324 local terms energy: -117.506083 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -25.286 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: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -599.578498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.578498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.940959 (E_RNA) where: Base-Base interactions energy: -438.282 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.011 local terms energy: -161.647712 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -597.897548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.897548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.104081 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.003 local terms energy: -168.142507 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -48.433 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: 42 Temperature: 1.000000 Total energy: -539.776454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.776454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.126671 (E_RNA) where: Base-Base interactions energy: -401.664 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.350 local terms energy: -139.347992 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -531.656994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.656994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.138295 (E_RNA) where: Base-Base interactions energy: -403.859 where: short stacking energy: -146.677 Base-Backbone interact. energy: -0.414 local terms energy: -129.006249 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -524.662257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.662257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.328357 (E_RNA) where: Base-Base interactions energy: -380.862 where: short stacking energy: -138.278 Base-Backbone interact. energy: -0.207 local terms energy: -145.946704 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -492.369497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.369497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.122331 (E_RNA) where: Base-Base interactions energy: -367.485 where: short stacking energy: -134.133 Base-Backbone interact. energy: -0.440 local terms energy: -129.197204 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 4.753 (S_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: 42 Temperature: 1.200000 Total energy: -481.914034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.914034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.798383 (E_RNA) where: Base-Base interactions energy: -363.089 where: short stacking energy: -135.950 Base-Backbone interact. energy: -0.870 local terms energy: -126.839408 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 8.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -420.601678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.601678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.888495 (E_RNA) where: Base-Base interactions energy: -322.839 where: short stacking energy: -106.728 Base-Backbone interact. energy: 1.393 local terms energy: -104.733825 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -462.025596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.025596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.451425 (E_RNA) where: Base-Base interactions energy: -353.278 where: short stacking energy: -120.782 Base-Backbone interact. energy: 3.087 local terms energy: -119.260412 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 7.426 (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: 42 Temperature: 1.350000 Total energy: -414.260990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.260990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.981046 (E_RNA) where: Base-Base interactions energy: -306.077 where: short stacking energy: -106.996 Base-Backbone interact. energy: 1.469 local terms energy: -113.372640 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -29.855 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: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -603.013833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.013833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.162442 (E_RNA) where: Base-Base interactions energy: -437.678 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.294 local terms energy: -165.191040 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.162 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: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -602.959094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.959094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.639026 (E_RNA) where: Base-Base interactions energy: -441.016 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.001 local terms energy: -162.814634 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -539.601999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.601999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.879673 (E_RNA) where: Base-Base interactions energy: -397.973 where: short stacking energy: -149.477 Base-Backbone interact. energy: 0.326 local terms energy: -144.232725 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -41.597 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: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -537.982786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.982786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.343661 (E_RNA) where: Base-Base interactions energy: -390.360 where: short stacking energy: -138.973 Base-Backbone interact. energy: -0.409 local terms energy: -149.555326 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -522.736066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.736066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.415725 (E_RNA) where: Base-Base interactions energy: -403.001 where: short stacking energy: -151.148 Base-Backbone interact. energy: -0.487 local terms energy: -121.927708 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -40.315 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: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -509.934460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.934460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.358995 (E_RNA) where: Base-Base interactions energy: -382.339 where: short stacking energy: -137.627 Base-Backbone interact. energy: 1.116 local terms energy: -130.333251 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -489.147205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.147205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.819748 (E_RNA) where: Base-Base interactions energy: -377.808 where: short stacking energy: -139.868 Base-Backbone interact. energy: 0.111 local terms energy: -118.122572 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -428.162698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.162698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.913735 (E_RNA) where: Base-Base interactions energy: -311.628 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.417 local terms energy: -120.868073 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -30.760 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: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -457.547840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.547840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.974621 (E_RNA) where: Base-Base interactions energy: -333.772 where: short stacking energy: -121.559 Base-Backbone interact. energy: 1.102 local terms energy: -131.305455 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -409.325758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.325758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.108012 (E_RNA) where: Base-Base interactions energy: -308.973 where: short stacking energy: -100.628 Base-Backbone interact. energy: 1.762 local terms energy: -108.897267 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 6.782 (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: 44 Temperature: 0.900000 Total energy: -606.701076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.701076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.307465 (E_RNA) where: Base-Base interactions energy: -435.146 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.074 local terms energy: -172.087384 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -598.057839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.057839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.583860 (E_RNA) where: Base-Base interactions energy: -433.748 where: short stacking energy: -173.049 Base-Backbone interact. energy: -0.001 local terms energy: -164.834033 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -524.024241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.024241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.633703 (E_RNA) where: Base-Base interactions energy: -383.581 where: short stacking energy: -144.668 Base-Backbone interact. energy: -0.735 local terms energy: -145.699522 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -534.337285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.337285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.926058 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -143.688 Base-Backbone interact. energy: 0.953 local terms energy: -144.130766 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -36.265 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: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -522.165812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.165812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.304283 (E_RNA) where: Base-Base interactions energy: -390.830 where: short stacking energy: -149.268 Base-Backbone interact. energy: -0.641 local terms energy: -135.833194 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 5.138 (S_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: 44 Temperature: 1.150000 Total energy: -520.175804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.175804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.465369 (E_RNA) where: Base-Base interactions energy: -392.098 where: short stacking energy: -145.258 Base-Backbone interact. energy: -0.092 local terms energy: -130.275354 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -435.255159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.255159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.470115 (E_RNA) where: Base-Base interactions energy: -327.295 where: short stacking energy: -113.645 Base-Backbone interact. energy: 1.117 local terms energy: -114.292175 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -26.780 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: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -459.089716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.089716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.452659 (E_RNA) where: Base-Base interactions energy: -356.694 where: short stacking energy: -133.988 Base-Backbone interact. energy: -0.511 local terms energy: -110.248481 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 8.363 (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: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -455.289793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.289793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.496410 (E_RNA) where: Base-Base interactions energy: -333.912 where: short stacking energy: -124.447 Base-Backbone interact. energy: 0.843 local terms energy: -129.427840 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 7.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -402.905166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.905166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.844698 (E_RNA) where: Base-Base interactions energy: -306.800 where: short stacking energy: -112.228 Base-Backbone interact. energy: -0.999 local terms energy: -102.045784 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 6.940 (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: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -599.937304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.937304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.152951 (E_RNA) where: Base-Base interactions energy: -442.414 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.005 local terms energy: -158.506971 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -608.475996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.475996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.088568 (E_RNA) where: Base-Base interactions energy: -440.259 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.042 local terms energy: -168.787748 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -53.058 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: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -528.509428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.509428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.000085 (E_RNA) where: Base-Base interactions energy: -392.662 where: short stacking energy: -143.309 Base-Backbone interact. energy: 0.330 local terms energy: -137.668435 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -38.594 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: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -524.508969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.508969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.068918 (E_RNA) where: Base-Base interactions energy: -381.531 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.550 local terms energy: -146.988146 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -42.414 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: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -540.579535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.579535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.593840 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -151.013 Base-Backbone interact. energy: 1.298 local terms energy: -144.639336 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -526.967519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.967519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.618872 (E_RNA) where: Base-Base interactions energy: -394.357 where: short stacking energy: -141.865 Base-Backbone interact. energy: 4.054 local terms energy: -138.315347 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -435.712332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.712332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.856936 (E_RNA) where: Base-Base interactions energy: -332.899 where: short stacking energy: -110.607 Base-Backbone interact. energy: -0.062 local terms energy: -112.001954 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 9.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -455.701542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.701542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.723046 (E_RNA) where: Base-Base interactions energy: -326.857 where: short stacking energy: -121.657 Base-Backbone interact. energy: -1.224 local terms energy: -136.641404 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 9.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -441.771609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.771609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.535547 (E_RNA) where: Base-Base interactions energy: -347.052 where: short stacking energy: -127.236 Base-Backbone interact. energy: -0.654 local terms energy: -105.829888 where: bonds (distance) C4'-P energy: -5.551 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 11.764 (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: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -401.768426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.768426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.690908 (E_RNA) where: Base-Base interactions energy: -291.376 where: short stacking energy: -102.618 Base-Backbone interact. energy: 2.019 local terms energy: -117.333220 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -609.069291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.069291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.536051 (E_RNA) where: Base-Base interactions energy: -441.498 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.157 local terms energy: -167.993944 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -599.696601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.696601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.942371 (E_RNA) where: Base-Base interactions energy: -439.836 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.001 local terms energy: -160.105794 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -533.909355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.909355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.546992 (E_RNA) where: Base-Base interactions energy: -393.952 where: short stacking energy: -143.334 Base-Backbone interact. energy: -0.280 local terms energy: -141.826903 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -538.942715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.942715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.188291 (E_RNA) where: Base-Base interactions energy: -399.718 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.642 local terms energy: -142.828242 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -543.700399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.700399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.348594 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -153.245 Base-Backbone interact. energy: 3.378 local terms energy: -139.421620 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -35.506 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: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -540.516952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.516952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.753444 (E_RNA) where: Base-Base interactions energy: -389.027 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.401 local terms energy: -154.326128 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -39.243 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: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -462.662550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.662550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.831305 (E_RNA) where: Base-Base interactions energy: -350.961 where: short stacking energy: -121.481 Base-Backbone interact. energy: 2.635 local terms energy: -121.504990 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -424.980045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.980045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.398268 (E_RNA) where: Base-Base interactions energy: -321.102 where: short stacking energy: -117.764 Base-Backbone interact. energy: 0.645 local terms energy: -113.941314 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 9.418 (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: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -453.137387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.137387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.870148 (E_RNA) where: Base-Base interactions energy: -344.005 where: short stacking energy: -123.663 Base-Backbone interact. energy: 0.217 local terms energy: -117.082105 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 7.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -403.084822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.084822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.310699 (E_RNA) where: Base-Base interactions energy: -312.544 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.135 local terms energy: -104.630900 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 14.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -599.207821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.207821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.511504 (E_RNA) where: Base-Base interactions energy: -437.213 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.004 local terms energy: -162.294144 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -598.228770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.228770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.926189 (E_RNA) where: Base-Base interactions energy: -437.469 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.001 local terms energy: -161.456356 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -50.094 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: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -537.444121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.444121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.548058 (E_RNA) where: Base-Base interactions energy: -405.701 where: short stacking energy: -145.513 Base-Backbone interact. energy: -0.422 local terms energy: -133.642811 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -541.986168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.986168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.645121 (E_RNA) where: Base-Base interactions energy: -413.378 where: short stacking energy: -152.243 Base-Backbone interact. energy: 4.139 local terms energy: -133.405939 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -521.633674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.633674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.285510 (E_RNA) where: Base-Base interactions energy: -400.368 where: short stacking energy: -153.065 Base-Backbone interact. energy: -1.650 local terms energy: -126.267483 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -523.536643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.536643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.420316 (E_RNA) where: Base-Base interactions energy: -389.983 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.553 local terms energy: -133.884129 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -466.635081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.635081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.153233 (E_RNA) where: Base-Base interactions energy: -347.527 where: short stacking energy: -121.504 Base-Backbone interact. energy: -0.176 local terms energy: -122.450550 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -33.712 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: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -456.019816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.019816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.046770 (E_RNA) where: Base-Base interactions energy: -346.935 where: short stacking energy: -130.796 Base-Backbone interact. energy: -0.760 local terms energy: -116.352091 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -409.807294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.807294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.161035 (E_RNA) where: Base-Base interactions energy: -318.063 where: short stacking energy: -118.115 Base-Backbone interact. energy: -0.309 local terms energy: -99.788681 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: -26.013 Dist. restrs. and SS energy: 8.354 (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: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -394.359019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.359019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.576903 (E_RNA) where: Base-Base interactions energy: -290.046 where: short stacking energy: -113.007 Base-Backbone interact. energy: 1.243 local terms energy: -115.878350 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 10.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -604.417958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.417958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.540210 (E_RNA) where: Base-Base interactions energy: -441.804 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.044 local terms energy: -163.354743 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -592.864665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.864665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.983564 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.005 local terms energy: -158.307317 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -531.707471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.959052 (E_RNA) where: Base-Base interactions energy: -392.434 where: short stacking energy: -148.458 Base-Backbone interact. energy: -0.493 local terms energy: -140.114326 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -544.153664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.153664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.196002 (E_RNA) where: Base-Base interactions energy: -405.712 where: short stacking energy: -149.346 Base-Backbone interact. energy: 2.228 local terms energy: -142.712051 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -520.064630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.064630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.135125 (E_RNA) where: Base-Base interactions energy: -383.468 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.803 local terms energy: -138.863906 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -532.295558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.295558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.414673 (E_RNA) where: Base-Base interactions energy: -395.775 where: short stacking energy: -144.371 Base-Backbone interact. energy: -0.457 local terms energy: -142.183076 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -468.465659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.465659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.842548 (E_RNA) where: Base-Base interactions energy: -365.609 where: short stacking energy: -133.020 Base-Backbone interact. energy: 8.744 local terms energy: -124.977377 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 13.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -464.011219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.194442 (E_RNA) where: Base-Base interactions energy: -361.763 where: short stacking energy: -129.431 Base-Backbone interact. energy: -0.933 local terms energy: -111.498269 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -398.524599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.524599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.572509 (E_RNA) where: Base-Base interactions energy: -286.837 where: short stacking energy: -101.430 Base-Backbone interact. energy: 2.524 local terms energy: -123.259797 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 9.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -410.661933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.661933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.840620 (E_RNA) where: Base-Base interactions energy: -306.627 where: short stacking energy: -110.831 Base-Backbone interact. energy: -1.059 local terms energy: -110.154295 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 7.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -601.543160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.543160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.856995 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.294 local terms energy: -167.139620 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -604.155080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.155080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.235927 (E_RNA) where: Base-Base interactions energy: -441.134 where: short stacking energy: -173.524 Base-Backbone interact. energy: -0.001 local terms energy: -163.101094 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -539.072110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.072110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.486898 (E_RNA) where: Base-Base interactions energy: -395.868 where: short stacking energy: -150.194 Base-Backbone interact. energy: -0.265 local terms energy: -144.590560 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -539.189760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.189760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.879196 (E_RNA) where: Base-Base interactions energy: -400.543 where: short stacking energy: -149.608 Base-Backbone interact. energy: 0.755 local terms energy: -140.091776 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -39.321 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: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -541.504317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.504317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.569802 (E_RNA) where: Base-Base interactions energy: -402.868 where: short stacking energy: -146.767 Base-Backbone interact. energy: -1.511 local terms energy: -138.191357 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -37.196 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: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -519.043716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.043716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.887381 (E_RNA) where: Base-Base interactions energy: -388.690 where: short stacking energy: -140.915 Base-Backbone interact. energy: -0.756 local terms energy: -130.441580 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -464.793407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.793407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.517260 (E_RNA) where: Base-Base interactions energy: -341.800 where: short stacking energy: -124.760 Base-Backbone interact. energy: 0.850 local terms energy: -126.567912 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 2.724 (S_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: 49 Temperature: 1.250000 Total energy: -458.355158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.355158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.101412 (E_RNA) where: Base-Base interactions energy: -341.808 where: short stacking energy: -136.359 Base-Backbone interact. energy: 0.709 local terms energy: -130.002863 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 12.746 (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: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -385.159955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.159955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.589693 (E_RNA) where: Base-Base interactions energy: -285.551 where: short stacking energy: -98.237 Base-Backbone interact. energy: -0.580 local terms energy: -110.458791 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 11.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -380.032541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.032541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.412710 (E_RNA) where: Base-Base interactions energy: -272.141 where: short stacking energy: -92.239 Base-Backbone interact. energy: 0.765 local terms energy: -116.036565 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -605.246660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.246660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.847870 (E_RNA) where: Base-Base interactions energy: -438.696 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.001 local terms energy: -167.538306 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -602.888498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.888498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.243802 (E_RNA) where: Base-Base interactions energy: -442.342 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.003 local terms energy: -160.899136 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.355 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: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -540.670814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.670814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.938029 (E_RNA) where: Base-Base interactions energy: -399.965 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.412 local terms energy: -141.560538 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -40.020 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: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -530.544257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.544257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.581437 (E_RNA) where: Base-Base interactions energy: -397.840 where: short stacking energy: -141.555 Base-Backbone interact. energy: -0.341 local terms energy: -135.073164 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -525.109512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.109512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.344146 (E_RNA) where: Base-Base interactions energy: -404.856 where: short stacking energy: -150.218 Base-Backbone interact. energy: -0.227 local terms energy: -126.261640 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -527.746974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.746974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.637120 (E_RNA) where: Base-Base interactions energy: -399.803 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.431 local terms energy: -128.403893 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -36.748 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: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -456.365835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.365835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.478779 (E_RNA) where: Base-Base interactions energy: -343.711 where: short stacking energy: -118.643 Base-Backbone interact. energy: -0.288 local terms energy: -122.479332 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 10.113 (S_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: 50 Temperature: 1.250000 Total energy: -455.378439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.378439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.691355 (E_RNA) where: Base-Base interactions energy: -336.066 where: short stacking energy: -114.331 Base-Backbone interact. energy: -1.266 local terms energy: -126.359770 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -403.761102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.761102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.016209 (E_RNA) where: Base-Base interactions energy: -300.326 where: short stacking energy: -105.721 Base-Backbone interact. energy: 2.401 local terms energy: -118.091356 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 12.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -367.360042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.360042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.998497 (E_RNA) where: Base-Base interactions energy: -273.040 where: short stacking energy: -109.953 Base-Backbone interact. energy: -0.720 local terms energy: -109.238753 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 15.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -614.651894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.651894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.698790 (E_RNA) where: Base-Base interactions energy: -450.289 where: short stacking energy: -173.186 Base-Backbone interact. energy: -0.282 local terms energy: -164.396047 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -603.677068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.677068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.851187 (E_RNA) where: Base-Base interactions energy: -445.400 where: short stacking energy: -174.907 Base-Backbone interact. energy: -0.559 local terms energy: -157.891784 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -532.203944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.203944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.182286 (E_RNA) where: Base-Base interactions energy: -391.596 where: short stacking energy: -135.029 Base-Backbone interact. energy: -0.891 local terms energy: -140.695147 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -37.911 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: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -535.863536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.863536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.573270 (E_RNA) where: Base-Base interactions energy: -391.773 where: short stacking energy: -141.772 Base-Backbone interact. energy: -0.570 local terms energy: -145.229851 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -517.700525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.700525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.716390 (E_RNA) where: Base-Base interactions energy: -395.090 where: short stacking energy: -141.995 Base-Backbone interact. energy: -0.800 local terms energy: -123.826217 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 2.016 (S_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: 51 Temperature: 1.150000 Total energy: -476.880991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.880991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.157179 (E_RNA) where: Base-Base interactions energy: -351.796 where: short stacking energy: -122.631 Base-Backbone interact. energy: -0.224 local terms energy: -130.137616 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -518.675029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.675029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.183846 (E_RNA) where: Base-Base interactions energy: -384.530 where: short stacking energy: -140.684 Base-Backbone interact. energy: -1.483 local terms energy: -133.171178 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -36.320 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: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -416.544502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.544502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.716868 (E_RNA) where: Base-Base interactions energy: -309.319 where: short stacking energy: -121.265 Base-Backbone interact. energy: -0.774 local terms energy: -118.624501 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 12.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -422.514628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.514628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.617340 (E_RNA) where: Base-Base interactions energy: -313.278 where: short stacking energy: -113.692 Base-Backbone interact. energy: 1.372 local terms energy: -121.711431 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 11.103 (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: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -394.894929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.894929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.709327 (E_RNA) where: Base-Base interactions energy: -299.135 where: short stacking energy: -93.891 Base-Backbone interact. energy: -0.308 local terms energy: -107.266228 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 11.814 (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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -605.067022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.067022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.316796 (E_RNA) where: Base-Base interactions energy: -442.171 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.001 local terms energy: -163.145626 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -596.941550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.941550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.459578 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.003 local terms energy: -167.464910 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -567.608929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.608929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.632650 (E_RNA) where: Base-Base interactions energy: -413.441 where: short stacking energy: -150.018 Base-Backbone interact. energy: -0.488 local terms energy: -156.703473 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -532.019059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.019059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.491310 (E_RNA) where: Base-Base interactions energy: -391.000 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.682 local terms energy: -140.809000 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -490.239792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.239792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.263874 (E_RNA) where: Base-Base interactions energy: -363.283 where: short stacking energy: -128.880 Base-Backbone interact. energy: 1.422 local terms energy: -133.402442 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -517.709223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.709223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.449313 (E_RNA) where: Base-Base interactions energy: -394.814 where: short stacking energy: -137.414 Base-Backbone interact. energy: -0.308 local terms energy: -124.379884 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -521.590370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.590370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.528345 (E_RNA) where: Base-Base interactions energy: -381.467 where: short stacking energy: -138.197 Base-Backbone interact. energy: -0.748 local terms energy: -143.313138 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 3.938 (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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -430.371168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.371168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.668578 (E_RNA) where: Base-Base interactions energy: -335.451 where: short stacking energy: -120.063 Base-Backbone interact. energy: 0.779 local terms energy: -105.996441 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -30.268 Dist. restrs. and SS energy: 10.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -405.877005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.877005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.277299 (E_RNA) where: Base-Base interactions energy: -295.912 where: short stacking energy: -110.335 Base-Backbone interact. energy: -0.270 local terms energy: -117.095994 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -393.498320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.498320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.036850 (E_RNA) where: Base-Base interactions energy: -314.752 where: short stacking energy: -103.455 Base-Backbone interact. energy: 6.005 local terms energy: -94.289907 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -601.578524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.578524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.728547 (E_RNA) where: Base-Base interactions energy: -441.307 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.156 local terms energy: -160.264933 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -595.620625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.620625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.026158 (E_RNA) where: Base-Base interactions energy: -438.214 where: short stacking energy: -165.375 Base-Backbone interact. energy: 1.180 local terms energy: -159.082213 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -555.552392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.552392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.788845 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.433 local terms energy: -140.363481 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -554.038039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.038039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.596907 (E_RNA) where: Base-Base interactions energy: -406.164 where: short stacking energy: -149.563 Base-Backbone interact. energy: -0.246 local terms energy: -148.187255 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -473.717513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.717513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.970229 (E_RNA) where: Base-Base interactions energy: -361.581 where: short stacking energy: -128.620 Base-Backbone interact. energy: -0.799 local terms energy: -116.590390 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -31.285 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: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -541.784357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.784357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.593293 (E_RNA) where: Base-Base interactions energy: -398.726 where: short stacking energy: -148.441 Base-Backbone interact. energy: -0.038 local terms energy: -143.829186 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -41.123 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: 53 Temperature: 1.200000 Total energy: -492.717575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.717575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.064908 (E_RNA) where: Base-Base interactions energy: -377.808 where: short stacking energy: -137.032 Base-Backbone interact. energy: -0.294 local terms energy: -117.483723 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -451.125405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.125405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.292154 (E_RNA) where: Base-Base interactions energy: -344.530 where: short stacking energy: -129.758 Base-Backbone interact. energy: -0.996 local terms energy: -114.766513 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -398.494993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.494993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.118248 (E_RNA) where: Base-Base interactions energy: -289.838 where: short stacking energy: -100.929 Base-Backbone interact. energy: 0.496 local terms energy: -118.776580 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 9.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -385.574811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.574811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.195861 (E_RNA) where: Base-Base interactions energy: -282.953 where: short stacking energy: -100.139 Base-Backbone interact. energy: -0.292 local terms energy: -110.951465 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -611.340086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.340086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.575184 (E_RNA) where: Base-Base interactions energy: -446.384 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.000 local terms energy: -165.190643 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -594.626782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.626782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.698144 (E_RNA) where: Base-Base interactions energy: -446.444 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.123 local terms energy: -148.131018 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -560.844993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.844993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.721087 (E_RNA) where: Base-Base interactions energy: -414.765 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.379 local terms energy: -146.576669 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -536.134489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.134489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.792621 (E_RNA) where: Base-Base interactions energy: -401.615 where: short stacking energy: -141.929 Base-Backbone interact. energy: 0.582 local terms energy: -135.758629 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -35.939 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: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -558.869138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.869138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.450968 (E_RNA) where: Base-Base interactions energy: -408.848 where: short stacking energy: -152.121 Base-Backbone interact. energy: 0.739 local terms energy: -151.342092 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -41.447 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: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -457.661031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.661031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.679513 (E_RNA) where: Base-Base interactions energy: -344.478 where: short stacking energy: -117.426 Base-Backbone interact. energy: 0.443 local terms energy: -120.645009 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -466.937613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.937613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.311273 (E_RNA) where: Base-Base interactions energy: -357.538 where: short stacking energy: -122.741 Base-Backbone interact. energy: 0.302 local terms energy: -115.075688 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -499.388734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.388734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.749957 (E_RNA) where: Base-Base interactions energy: -375.956 where: short stacking energy: -137.681 Base-Backbone interact. energy: -0.170 local terms energy: -123.623694 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -400.618270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.618270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.257414 (E_RNA) where: Base-Base interactions energy: -317.680 where: short stacking energy: -112.065 Base-Backbone interact. energy: 3.094 local terms energy: -96.788937 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 10.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -406.920790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.920790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.611163 (E_RNA) where: Base-Base interactions energy: -308.439 where: short stacking energy: -107.586 Base-Backbone interact. energy: -1.536 local terms energy: -110.636724 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 13.690 (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: 55 Temperature: 0.900000 Total energy: -608.054894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.054894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.390210 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.294 local terms energy: -163.512346 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -571.180930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.180930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.485878 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.402 local terms energy: -144.353078 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -586.734152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.734152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.112735 (E_RNA) where: Base-Base interactions energy: -420.105 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.000 local terms energy: -168.414804 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -554.727130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.727130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.054656 (E_RNA) where: Base-Base interactions energy: -408.351 where: short stacking energy: -148.676 Base-Backbone interact. energy: 1.211 local terms energy: -147.914499 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -39.019 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: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -520.350098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.350098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.004069 (E_RNA) where: Base-Base interactions energy: -380.101 where: short stacking energy: -138.487 Base-Backbone interact. energy: -0.258 local terms energy: -140.645307 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -478.564241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.564241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.742249 (E_RNA) where: Base-Base interactions energy: -369.792 where: short stacking energy: -123.390 Base-Backbone interact. energy: 3.333 local terms energy: -116.283578 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 4.178 (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: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -455.284189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.284189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.535927 (E_RNA) where: Base-Base interactions energy: -350.351 where: short stacking energy: -125.613 Base-Backbone interact. energy: -0.317 local terms energy: -112.868181 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 8.252 (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: 55 Temperature: 1.250000 Total energy: -484.377719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.377719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.620939 (E_RNA) where: Base-Base interactions energy: -358.135 where: short stacking energy: -130.194 Base-Backbone interact. energy: -0.570 local terms energy: -126.915420 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -41.588 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: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -384.931257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.931257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.341354 (E_RNA) where: Base-Base interactions energy: -296.716 where: short stacking energy: -109.010 Base-Backbone interact. energy: 1.415 local terms energy: -100.040505 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 10.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -393.837202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.837202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.971657 (E_RNA) where: Base-Base interactions energy: -297.398 where: short stacking energy: -99.664 Base-Backbone interact. energy: 1.705 local terms energy: -110.527992 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 12.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -605.256020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.256020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.714757 (E_RNA) where: Base-Base interactions energy: -440.435 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.001 local terms energy: -165.278614 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -52.819 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: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -574.426884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.426884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.361763 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -162.830 Base-Backbone interact. energy: 0.652 local terms energy: -154.584670 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -44.337 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: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -586.064705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.064705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635753 (E_RNA) where: Base-Base interactions energy: -432.483 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.001 local terms energy: -154.251359 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -535.677816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.677816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.051443 (E_RNA) where: Base-Base interactions energy: -394.337 where: short stacking energy: -148.564 Base-Backbone interact. energy: -0.668 local terms energy: -141.047054 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -513.322906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.322906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.414155 (E_RNA) where: Base-Base interactions energy: -377.699 where: short stacking energy: -137.137 Base-Backbone interact. energy: -1.155 local terms energy: -135.560640 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -35.794 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: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -482.705726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.705726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.537910 (E_RNA) where: Base-Base interactions energy: -363.854 where: short stacking energy: -126.893 Base-Backbone interact. energy: -0.572 local terms energy: -121.111801 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -503.977294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.977294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.247508 (E_RNA) where: Base-Base interactions energy: -370.639 where: short stacking energy: -140.141 Base-Backbone interact. energy: -0.684 local terms energy: -137.027646 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -437.454865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.454865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.731700 (E_RNA) where: Base-Base interactions energy: -316.404 where: short stacking energy: -108.378 Base-Backbone interact. energy: 0.765 local terms energy: -127.092830 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 5.277 (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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -395.182988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.182988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.473831 (E_RNA) where: Base-Base interactions energy: -302.925 where: short stacking energy: -107.818 Base-Backbone interact. energy: 1.285 local terms energy: -105.834166 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 12.291 (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: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -425.323729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.323729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.211944 (E_RNA) where: Base-Base interactions energy: -331.611 where: short stacking energy: -116.185 Base-Backbone interact. energy: 1.282 local terms energy: -101.883276 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -607.004707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.004707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.131017 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.004 local terms energy: -165.844850 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -52.245 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: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -579.538787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.538787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.821693 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.220 local terms energy: -156.685130 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -45.271 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: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -596.110656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.110656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.618393 (E_RNA) where: Base-Base interactions energy: -430.522 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.000 local terms energy: -167.673181 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -528.620903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.620903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.889405 (E_RNA) where: Base-Base interactions energy: -381.629 where: short stacking energy: -139.680 Base-Backbone interact. energy: 0.594 local terms energy: -149.853943 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -530.859423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.859423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.272950 (E_RNA) where: Base-Base interactions energy: -391.087 where: short stacking energy: -148.578 Base-Backbone interact. energy: -0.936 local terms energy: -140.250354 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -501.490362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.490362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.876343 (E_RNA) where: Base-Base interactions energy: -377.500 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.571 local terms energy: -125.869048 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -469.943081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.943081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.694919 (E_RNA) where: Base-Base interactions energy: -353.424 where: short stacking energy: -126.932 Base-Backbone interact. energy: -1.579 local terms energy: -125.691924 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 10.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -456.233488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.233488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.858760 (E_RNA) where: Base-Base interactions energy: -335.078 where: short stacking energy: -127.281 Base-Backbone interact. energy: -1.152 local terms energy: -128.628778 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 8.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -408.452637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.452637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.944264 (E_RNA) where: Base-Base interactions energy: -315.320 where: short stacking energy: -110.855 Base-Backbone interact. energy: 6.908 local terms energy: -104.533137 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -421.583014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.583014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.379822 (E_RNA) where: Base-Base interactions energy: -311.326 where: short stacking energy: -115.037 Base-Backbone interact. energy: 5.084 local terms energy: -123.136950 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -612.996481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.996481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.467421 (E_RNA) where: Base-Base interactions energy: -437.164 where: short stacking energy: -170.469 Base-Backbone interact. energy: 0.494 local terms energy: -176.796924 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -53.052 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: 58 Temperature: 0.950000 Total energy: -578.758241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.758241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.192521 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -160.927 Base-Backbone interact. energy: -1.134 local terms energy: -158.290601 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -44.409 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: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -597.280315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.280315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.787700 (E_RNA) where: Base-Base interactions energy: -437.832 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.845 local terms energy: -159.110376 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -48.284 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: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -526.671818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.671818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.584476 (E_RNA) where: Base-Base interactions energy: -399.719 where: short stacking energy: -146.604 Base-Backbone interact. energy: 0.070 local terms energy: -127.935666 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -38.781 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: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -510.825231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.825231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.340022 (E_RNA) where: Base-Base interactions energy: -376.852 where: short stacking energy: -134.769 Base-Backbone interact. energy: 1.676 local terms energy: -142.466682 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -525.522355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.522355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.710873 (E_RNA) where: Base-Base interactions energy: -386.699 where: short stacking energy: -139.600 Base-Backbone interact. energy: -0.090 local terms energy: -142.476693 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -448.898496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.898496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.005124 (E_RNA) where: Base-Base interactions energy: -335.953 where: short stacking energy: -124.624 Base-Backbone interact. energy: -0.406 local terms energy: -121.646195 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -460.722358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.722358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.502793 (E_RNA) where: Base-Base interactions energy: -347.519 where: short stacking energy: -114.007 Base-Backbone interact. energy: -0.576 local terms energy: -117.407576 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -30.677 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: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -419.224435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.224435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.751337 (E_RNA) where: Base-Base interactions energy: -309.305 where: short stacking energy: -111.432 Base-Backbone interact. energy: -0.501 local terms energy: -116.944913 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 7.527 (S_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: 58 Temperature: 1.350000 Total energy: -407.281589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.281589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.352467 (E_RNA) where: Base-Base interactions energy: -302.413 where: short stacking energy: -116.808 Base-Backbone interact. energy: -0.380 local terms energy: -115.559014 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 11.071 (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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -611.469364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.469364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.804069 (E_RNA) where: Base-Base interactions energy: -438.276 where: short stacking energy: -173.019 Base-Backbone interact. energy: -0.001 local terms energy: -173.527236 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -590.303372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.303372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.766740 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.132 local terms energy: -161.351491 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -48.084 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: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -579.900314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.900314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.515603 (E_RNA) where: Base-Base interactions energy: -423.669 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.358 local terms energy: -156.488163 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -43.304 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: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -521.424289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.424289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.291250 (E_RNA) where: Base-Base interactions energy: -382.781 where: short stacking energy: -136.246 Base-Backbone interact. energy: -0.819 local terms energy: -143.552432 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -528.341300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.341300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.503181 (E_RNA) where: Base-Base interactions energy: -392.323 where: short stacking energy: -148.615 Base-Backbone interact. energy: 2.969 local terms energy: -140.149611 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -39.106 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: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -525.170049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.170049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.964065 (E_RNA) where: Base-Base interactions energy: -389.220 where: short stacking energy: -139.689 Base-Backbone interact. energy: 2.345 local terms energy: -142.083578 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -439.881775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.881775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.045506 (E_RNA) where: Base-Base interactions energy: -328.345 where: short stacking energy: -112.701 Base-Backbone interact. energy: 0.074 local terms energy: -114.774992 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -28.239 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -456.426418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.426418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.810686 (E_RNA) where: Base-Base interactions energy: -327.573 where: short stacking energy: -116.418 Base-Backbone interact. energy: -0.740 local terms energy: -131.497840 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -34.084 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: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -439.096524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.096524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.814038 (E_RNA) where: Base-Base interactions energy: -344.791 where: short stacking energy: -123.331 Base-Backbone interact. energy: -0.281 local terms energy: -97.742145 where: bonds (distance) C4'-P energy: -11.128 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -23.635 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: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -398.908819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.908819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.737256 (E_RNA) where: Base-Base interactions energy: -305.541 where: short stacking energy: -105.402 Base-Backbone interact. energy: -0.174 local terms energy: -100.022013 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -595.740250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.740250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.467338 (E_RNA) where: Base-Base interactions energy: -436.661 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.049 local terms energy: -159.757309 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -604.060709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.060709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.188511 (E_RNA) where: Base-Base interactions energy: -438.324 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.014 local terms energy: -165.850501 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -567.781361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.781361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.241307 (E_RNA) where: Base-Base interactions energy: -421.112 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.317 local terms energy: -146.812387 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -525.788658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.788658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.064581 (E_RNA) where: Base-Base interactions energy: -380.374 where: short stacking energy: -151.452 Base-Backbone interact. energy: 3.460 local terms energy: -154.150483 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -529.475996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.475996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.374438 (E_RNA) where: Base-Base interactions energy: -395.903 where: short stacking energy: -145.618 Base-Backbone interact. energy: 0.088 local terms energy: -135.559424 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 1.898 (S_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: 60 Temperature: 1.150000 Total energy: -529.651396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.651396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.093722 (E_RNA) where: Base-Base interactions energy: -394.353 where: short stacking energy: -143.383 Base-Backbone interact. energy: -2.315 local terms energy: -135.882018 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -457.315161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.315161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.334124 (E_RNA) where: Base-Base interactions energy: -334.756 where: short stacking energy: -110.077 Base-Backbone interact. energy: -0.803 local terms energy: -124.774970 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -26.656 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: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -449.311148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.311148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.202292 (E_RNA) where: Base-Base interactions energy: -336.773 where: short stacking energy: -120.933 Base-Backbone interact. energy: -0.349 local terms energy: -116.080368 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -30.658 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: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -426.448974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.448974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.709747 (E_RNA) where: Base-Base interactions energy: -325.061 where: short stacking energy: -118.708 Base-Backbone interact. energy: 0.418 local terms energy: -111.066646 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 9.261 (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: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -374.579544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.579544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.827577 (E_RNA) where: Base-Base interactions energy: -280.577 where: short stacking energy: -95.472 Base-Backbone interact. energy: 0.570 local terms energy: -111.820386 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 17.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -597.135023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.135023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.384715 (E_RNA) where: Base-Base interactions energy: -436.410 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.029 local terms energy: -160.945267 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -603.831274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.831274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.130445 (E_RNA) where: Base-Base interactions energy: -438.725 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.041 local terms energy: -165.364054 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -580.954263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.954263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.512076 (E_RNA) where: Base-Base interactions energy: -434.712 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.363 local terms energy: -146.436703 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -528.416673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.416673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.605018 (E_RNA) where: Base-Base interactions energy: -383.809 where: short stacking energy: -141.247 Base-Backbone interact. energy: -0.162 local terms energy: -145.634162 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -36.892 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: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -531.767560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.767560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.188407 (E_RNA) where: Base-Base interactions energy: -390.597 where: short stacking energy: -148.926 Base-Backbone interact. energy: 0.548 local terms energy: -146.919862 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -521.579046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.579046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.359949 (E_RNA) where: Base-Base interactions energy: -402.671 where: short stacking energy: -149.177 Base-Backbone interact. energy: -1.105 local terms energy: -118.584471 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -451.938919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.938919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.232452 (E_RNA) where: Base-Base interactions energy: -333.500 where: short stacking energy: -124.562 Base-Backbone interact. energy: -0.611 local terms energy: -125.121111 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 7.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -454.023418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.023418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.081178 (E_RNA) where: Base-Base interactions energy: -333.357 where: short stacking energy: -121.807 Base-Backbone interact. energy: -0.388 local terms energy: -133.336435 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 13.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -424.085143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.085143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.036692 (E_RNA) where: Base-Base interactions energy: -310.368 where: short stacking energy: -99.957 Base-Backbone interact. energy: -0.291 local terms energy: -117.376746 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -25.892 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: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -368.542572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.542572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.657123 (E_RNA) where: Base-Base interactions energy: -282.130 where: short stacking energy: -101.159 Base-Backbone interact. energy: 4.893 local terms energy: -107.419658 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -17.652 Dist. restrs. and SS energy: 16.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -603.184130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.184130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.380245 (E_RNA) where: Base-Base interactions energy: -438.353 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.134 local terms energy: -164.893441 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -602.460346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.460346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.965338 (E_RNA) where: Base-Base interactions energy: -439.773 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.001 local terms energy: -163.191912 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -49.042 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: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -563.715493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.715493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.148821 (E_RNA) where: Base-Base interactions energy: -411.547 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.282 local terms energy: -152.319284 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -41.218 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: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -545.175685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.175685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.975117 (E_RNA) where: Base-Base interactions energy: -402.640 where: short stacking energy: -154.044 Base-Backbone interact. energy: -0.263 local terms energy: -143.072228 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -528.933144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.933144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.528343 (E_RNA) where: Base-Base interactions energy: -390.221 where: short stacking energy: -143.685 Base-Backbone interact. energy: -1.001 local terms energy: -145.725636 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -534.645698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.645698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.304336 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -142.635 Base-Backbone interact. energy: -1.518 local terms energy: -143.386653 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -41.142 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: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -466.418503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.418503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.683337 (E_RNA) where: Base-Base interactions energy: -355.826 where: short stacking energy: -129.551 Base-Backbone interact. energy: 4.881 local terms energy: -122.737725 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -437.856180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.856180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.193848 (E_RNA) where: Base-Base interactions energy: -342.180 where: short stacking energy: -118.936 Base-Backbone interact. energy: 0.129 local terms energy: -99.142882 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -24.304 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: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -403.911679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.911679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.182912 (E_RNA) where: Base-Base interactions energy: -311.226 where: short stacking energy: -105.731 Base-Backbone interact. energy: 5.057 local terms energy: -114.014196 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -423.042586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.042586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.472525 (E_RNA) where: Base-Base interactions energy: -312.557 where: short stacking energy: -111.386 Base-Backbone interact. energy: 0.476 local terms energy: -116.390905 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -617.595654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.595654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.130619 (E_RNA) where: Base-Base interactions energy: -444.894 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.211 local terms energy: -173.025012 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -570.052995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.052995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.240821 (E_RNA) where: Base-Base interactions energy: -413.724 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.484 local terms energy: -156.032848 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -590.856338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.856338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.140310 (E_RNA) where: Base-Base interactions energy: -437.541 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.140 local terms energy: -153.458816 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -50.809 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: 63 Temperature: 1.050000 Total energy: -548.210161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.210161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.425068 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -152.582 Base-Backbone interact. energy: -0.887 local terms energy: -139.361594 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -38.788 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: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -526.797487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.797487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.326954 (E_RNA) where: Base-Base interactions energy: -394.452 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.460 local terms energy: -136.415428 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -41.024 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: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -519.691097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.691097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.722082 (E_RNA) where: Base-Base interactions energy: -389.132 where: short stacking energy: -150.203 Base-Backbone interact. energy: 0.560 local terms energy: -133.150211 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -480.058061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.058061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.752806 (E_RNA) where: Base-Base interactions energy: -372.804 where: short stacking energy: -136.266 Base-Backbone interact. energy: 1.626 local terms energy: -116.575150 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 7.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -442.307493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.307493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.910051 (E_RNA) where: Base-Base interactions energy: -340.931 where: short stacking energy: -125.269 Base-Backbone interact. energy: 2.479 local terms energy: -108.458967 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -419.293343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.293343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.670792 (E_RNA) where: Base-Base interactions energy: -324.237 where: short stacking energy: -120.311 Base-Backbone interact. energy: 0.552 local terms energy: -109.985936 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 14.377 (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: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -382.569107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.569107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.704042 (E_RNA) where: Base-Base interactions energy: -289.927 where: short stacking energy: -96.208 Base-Backbone interact. energy: 1.828 local terms energy: -98.605260 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -601.859311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.859311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.272986 (E_RNA) where: Base-Base interactions energy: -438.765 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.018 local terms energy: -163.489869 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -571.499534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.499534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.039825 (E_RNA) where: Base-Base interactions energy: -419.288 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.896 local terms energy: -152.855924 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -595.825288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.825288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.043785 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.001 local terms energy: -160.122257 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -529.887820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.887820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.545787 (E_RNA) where: Base-Base interactions energy: -400.117 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.875 local terms energy: -130.553167 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -524.983516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.983516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.635742 (E_RNA) where: Base-Base interactions energy: -385.492 where: short stacking energy: -136.881 Base-Backbone interact. energy: 0.646 local terms energy: -141.865572 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -504.230014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.230014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.464994 (E_RNA) where: Base-Base interactions energy: -370.979 where: short stacking energy: -139.940 Base-Backbone interact. energy: 1.316 local terms energy: -140.801333 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -454.592020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.592020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.640443 (E_RNA) where: Base-Base interactions energy: -345.328 where: short stacking energy: -112.163 Base-Backbone interact. energy: 0.913 local terms energy: -113.225457 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -26.823 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: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -444.867446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.867446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.017052 (E_RNA) where: Base-Base interactions energy: -334.989 where: short stacking energy: -108.504 Base-Backbone interact. energy: 2.664 local terms energy: -113.691713 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -425.724247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.724247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.803929 (E_RNA) where: Base-Base interactions energy: -321.643 where: short stacking energy: -109.142 Base-Backbone interact. energy: -0.453 local terms energy: -111.707921 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 8.080 (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: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -408.194836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.194836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.678362 (E_RNA) where: Base-Base interactions energy: -305.195 where: short stacking energy: -101.094 Base-Backbone interact. energy: 2.268 local terms energy: -112.750952 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -609.114212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.114212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.416605 (E_RNA) where: Base-Base interactions energy: -444.214 where: short stacking energy: -175.287 Base-Backbone interact. energy: -0.001 local terms energy: -165.277836 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -596.630715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.630715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.818146 (E_RNA) where: Base-Base interactions energy: -438.457 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.001 local terms energy: -158.359763 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -50.716 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: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -571.584002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.584002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.796827 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.284 local terms energy: -140.317383 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -535.875162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.875162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.225527 (E_RNA) where: Base-Base interactions energy: -403.282 where: short stacking energy: -140.144 Base-Backbone interact. energy: 0.583 local terms energy: -134.900715 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -530.816999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.816999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.218965 (E_RNA) where: Base-Base interactions energy: -401.646 where: short stacking energy: -143.296 Base-Backbone interact. energy: 5.032 local terms energy: -134.605313 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -508.135179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.135179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.054351 (E_RNA) where: Base-Base interactions energy: -370.888 where: short stacking energy: -144.578 Base-Backbone interact. energy: 5.511 local terms energy: -145.677138 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -44.764 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: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -456.093961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.093961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.053251 (E_RNA) where: Base-Base interactions energy: -349.395 where: short stacking energy: -122.579 Base-Backbone interact. energy: 3.746 local terms energy: -113.404108 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -30.218 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: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -439.233038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.233038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.650261 (E_RNA) where: Base-Base interactions energy: -327.580 where: short stacking energy: -121.289 Base-Backbone interact. energy: -0.520 local terms energy: -114.551049 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -25.158 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: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -424.418343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.418343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.529895 (E_RNA) where: Base-Base interactions energy: -317.107 where: short stacking energy: -109.555 Base-Backbone interact. energy: 1.395 local terms energy: -116.818266 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -413.539899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.539899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.921437 (E_RNA) where: Base-Base interactions energy: -309.584 where: short stacking energy: -99.725 Base-Backbone interact. energy: 7.359 local terms energy: -115.697039 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -611.791380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.791380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.837882 (E_RNA) where: Base-Base interactions energy: -450.498 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.002 local terms energy: -161.337428 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -590.983668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.983668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.455174 (E_RNA) where: Base-Base interactions energy: -435.953 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.043 local terms energy: -155.458984 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -538.776393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.776393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.913628 (E_RNA) where: Base-Base interactions energy: -403.961 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.579 local terms energy: -138.373745 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -39.505 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: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -555.821034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.821034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.492931 (E_RNA) where: Base-Base interactions energy: -409.614 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.254 local terms energy: -146.624508 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -45.331 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: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -534.683517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.683517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.884235 (E_RNA) where: Base-Base interactions energy: -393.568 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.501 local terms energy: -141.815075 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -40.888 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: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -504.346810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.346810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.405438 (E_RNA) where: Base-Base interactions energy: -363.976 where: short stacking energy: -135.434 Base-Backbone interact. energy: -0.690 local terms energy: -145.739350 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 6.059 (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: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -459.489588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.489588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.619988 (E_RNA) where: Base-Base interactions energy: -351.843 where: short stacking energy: -121.697 Base-Backbone interact. energy: 4.561 local terms energy: -116.337541 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -432.937522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.937522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.108889 (E_RNA) where: Base-Base interactions energy: -323.742 where: short stacking energy: -113.427 Base-Backbone interact. energy: 0.133 local terms energy: -114.499771 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -28.031 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -411.216224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.216224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.335829 (E_RNA) where: Base-Base interactions energy: -318.185 where: short stacking energy: -113.005 Base-Backbone interact. energy: -0.860 local terms energy: -105.291329 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 13.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -413.994380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.994380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.803276 (E_RNA) where: Base-Base interactions energy: -312.787 where: short stacking energy: -107.732 Base-Backbone interact. energy: -1.478 local terms energy: -107.538789 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -610.204836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.204836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.632779 (E_RNA) where: Base-Base interactions energy: -446.997 where: short stacking energy: -172.829 Base-Backbone interact. energy: -0.125 local terms energy: -164.402334 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -597.205707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.205707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.801843 (E_RNA) where: Base-Base interactions energy: -439.385 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.041 local terms energy: -158.375894 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -558.608463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.608463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.948078 (E_RNA) where: Base-Base interactions energy: -406.503 where: short stacking energy: -150.653 Base-Backbone interact. energy: 2.801 local terms energy: -156.703995 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -564.959744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.959744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.063707 (E_RNA) where: Base-Base interactions energy: -416.758 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.064 local terms energy: -148.242092 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -509.147637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.147637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.443336 (E_RNA) where: Base-Base interactions energy: -375.458 where: short stacking energy: -136.441 Base-Backbone interact. energy: -0.973 local terms energy: -135.012534 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -503.348578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.348578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.765458 (E_RNA) where: Base-Base interactions energy: -373.574 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.375 local terms energy: -135.816430 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 6.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -452.369734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.369734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.215981 (E_RNA) where: Base-Base interactions energy: -341.705 where: short stacking energy: -112.285 Base-Backbone interact. energy: -0.531 local terms energy: -113.979469 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -437.027788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.027788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.192345 (E_RNA) where: Base-Base interactions energy: -329.842 where: short stacking energy: -114.942 Base-Backbone interact. energy: 2.823 local terms energy: -114.173515 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -26.449 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: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -434.728933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.728933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.514430 (E_RNA) where: Base-Base interactions energy: -330.841 where: short stacking energy: -111.503 Base-Backbone interact. energy: 4.524 local terms energy: -113.197739 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -389.071515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.071515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.321980 (E_RNA) where: Base-Base interactions energy: -295.489 where: short stacking energy: -101.177 Base-Backbone interact. energy: -1.957 local terms energy: -104.875615 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 13.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -606.355285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.355285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.850672 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.001 local terms energy: -163.898594 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -603.949938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.949938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.072021 (E_RNA) where: Base-Base interactions energy: -435.266 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.001 local terms energy: -168.805372 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -572.915373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.915373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.196955 (E_RNA) where: Base-Base interactions energy: -421.975 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.330 local terms energy: -150.891158 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -543.358444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.358444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.465495 (E_RNA) where: Base-Base interactions energy: -404.480 where: short stacking energy: -146.753 Base-Backbone interact. energy: -0.475 local terms energy: -143.281631 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.772 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -517.639731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.639731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.075879 (E_RNA) where: Base-Base interactions energy: -378.036 where: short stacking energy: -139.140 Base-Backbone interact. energy: 2.292 local terms energy: -145.548139 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -500.078112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.078112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.222295 (E_RNA) where: Base-Base interactions energy: -370.390 where: short stacking energy: -130.269 Base-Backbone interact. energy: -0.816 local terms energy: -135.016140 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -449.905283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.905283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.821312 (E_RNA) where: Base-Base interactions energy: -342.110 where: short stacking energy: -129.125 Base-Backbone interact. energy: -1.533 local terms energy: -116.178516 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 9.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -447.614508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.614508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.870241 (E_RNA) where: Base-Base interactions energy: -337.039 where: short stacking energy: -115.056 Base-Backbone interact. energy: -0.373 local terms energy: -113.458025 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -25.538 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: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -427.100257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.100257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.232182 (E_RNA) where: Base-Base interactions energy: -318.943 where: short stacking energy: -118.053 Base-Backbone interact. energy: 2.233 local terms energy: -117.764616 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -410.186732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.186732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.738777 (E_RNA) where: Base-Base interactions energy: -313.215 where: short stacking energy: -112.392 Base-Backbone interact. energy: 0.860 local terms energy: -108.383367 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 10.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -607.771671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.771671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.860387 (E_RNA) where: Base-Base interactions energy: -440.620 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.002 local terms energy: -167.238662 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -578.711239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.711239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.156970 (E_RNA) where: Base-Base interactions energy: -427.883 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.003 local terms energy: -151.731564 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -596.348014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.348014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.122399 (E_RNA) where: Base-Base interactions energy: -439.378 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.051 local terms energy: -157.692839 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -49.876 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: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -541.908214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.908214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.839357 (E_RNA) where: Base-Base interactions energy: -399.931 where: short stacking energy: -140.740 Base-Backbone interact. energy: 1.265 local terms energy: -145.173444 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -543.695485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.695485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.112755 (E_RNA) where: Base-Base interactions energy: -407.410 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.315 local terms energy: -138.387963 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -43.573 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: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -461.513044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.513044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.653422 (E_RNA) where: Base-Base interactions energy: -335.657 where: short stacking energy: -124.432 Base-Backbone interact. energy: 1.359 local terms energy: -133.355643 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -29.223 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -516.909369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.909369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.783003 (E_RNA) where: Base-Base interactions energy: -382.509 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.023 local terms energy: -135.251478 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -443.663433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.663433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.070495 (E_RNA) where: Base-Base interactions energy: -337.685 where: short stacking energy: -119.333 Base-Backbone interact. energy: 1.085 local terms energy: -113.470575 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -432.010235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.010235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.883916 (E_RNA) where: Base-Base interactions energy: -320.758 where: short stacking energy: -121.488 Base-Backbone interact. energy: -1.013 local terms energy: -114.113061 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -26.204 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: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -410.782700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.782700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.103864 (E_RNA) where: Base-Base interactions energy: -315.655 where: short stacking energy: -106.678 Base-Backbone interact. energy: 1.415 local terms energy: -98.863470 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 2.321 (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: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -612.484971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.484971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.769977 (E_RNA) where: Base-Base interactions energy: -446.359 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.587 local terms energy: -165.823315 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -52.415 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: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -583.292579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.292579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.503723 (E_RNA) where: Base-Base interactions energy: -426.164 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.012 local terms energy: -157.327807 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -592.503453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.503453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.361735 (E_RNA) where: Base-Base interactions energy: -436.155 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.003 local terms energy: -158.098112 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -533.536362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.536362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.850329 (E_RNA) where: Base-Base interactions energy: -401.247 where: short stacking energy: -137.760 Base-Backbone interact. energy: 0.652 local terms energy: -134.128381 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -536.640091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.640091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.627076 (E_RNA) where: Base-Base interactions energy: -402.895 where: short stacking energy: -152.067 Base-Backbone interact. energy: 1.962 local terms energy: -138.693778 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -455.914607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.914607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.829944 (E_RNA) where: Base-Base interactions energy: -347.619 where: short stacking energy: -117.213 Base-Backbone interact. energy: 4.681 local terms energy: -115.891502 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -27.304 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: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -520.295473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.295473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.803764 (E_RNA) where: Base-Base interactions energy: -385.527 where: short stacking energy: -136.200 Base-Backbone interact. energy: 2.334 local terms energy: -138.610962 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -39.835 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: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -437.940742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.940742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.466681 (E_RNA) where: Base-Base interactions energy: -319.221 where: short stacking energy: -115.776 Base-Backbone interact. energy: -0.665 local terms energy: -122.579925 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -437.712836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.712836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.713865 (E_RNA) where: Base-Base interactions energy: -317.036 where: short stacking energy: -115.746 Base-Backbone interact. energy: -0.422 local terms energy: -125.417671 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -416.894491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.894491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.427607 (E_RNA) where: Base-Base interactions energy: -319.595 where: short stacking energy: -108.763 Base-Backbone interact. energy: -0.222 local terms energy: -101.610685 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -620.751466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.751466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.041951 (E_RNA) where: Base-Base interactions energy: -448.854 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.000 local terms energy: -172.187984 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -598.828339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.828339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.104174 (E_RNA) where: Base-Base interactions energy: -433.373 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.587 local terms energy: -166.827197 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -580.988440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.988440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.234137 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.003 local terms energy: -150.253111 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -555.927936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.927936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.569959 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -149.554 Base-Backbone interact. energy: 0.604 local terms energy: -147.077190 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -533.587932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.587932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.350253 (E_RNA) where: Base-Base interactions energy: -394.982 where: short stacking energy: -138.025 Base-Backbone interact. energy: -0.229 local terms energy: -139.139339 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -39.002 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: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -515.839616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.839616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.948235 (E_RNA) where: Base-Base interactions energy: -382.118 where: short stacking energy: -138.772 Base-Backbone interact. energy: 2.017 local terms energy: -136.847755 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -36.673 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: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -452.507744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.507744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.431523 (E_RNA) where: Base-Base interactions energy: -342.751 where: short stacking energy: -121.854 Base-Backbone interact. energy: -0.383 local terms energy: -116.297044 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. 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: -437.690956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.690956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.161385 (E_RNA) where: Base-Base interactions energy: -323.065 where: short stacking energy: -120.353 Base-Backbone interact. energy: 0.205 local terms energy: -120.301514 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -427.942918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.942918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.858266 (E_RNA) where: Base-Base interactions energy: -323.914 where: short stacking energy: -109.425 Base-Backbone interact. energy: -2.063 local terms energy: -111.419223 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 8.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -389.507450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.507450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.975706 (E_RNA) where: Base-Base interactions energy: -283.149 where: short stacking energy: -102.446 Base-Backbone interact. energy: -0.138 local terms energy: -113.688968 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 7.468 (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: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -606.133172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.133172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.277021 (E_RNA) where: Base-Base interactions energy: -442.782 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.048 local terms energy: -163.447620 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -607.018524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.018524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.174918 (E_RNA) where: Base-Base interactions energy: -439.894 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.001 local terms energy: -167.280104 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -592.767106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.767106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.173039 (E_RNA) where: Base-Base interactions energy: -430.426 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.004 local terms energy: -162.973024 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -564.980083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.980083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.665112 (E_RNA) where: Base-Base interactions energy: -419.978 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.314 local terms energy: -145.373515 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -42.850 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: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -533.983262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.983262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.734688 (E_RNA) where: Base-Base interactions energy: -394.669 where: short stacking energy: -147.870 Base-Backbone interact. energy: -1.261 local terms energy: -138.804872 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -524.899234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.899234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.663772 (E_RNA) where: Base-Base interactions energy: -392.146 where: short stacking energy: -145.391 Base-Backbone interact. energy: -1.300 local terms energy: -133.217541 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -445.527214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.527214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.056210 (E_RNA) where: Base-Base interactions energy: -333.330 where: short stacking energy: -121.241 Base-Backbone interact. energy: 4.532 local terms energy: -119.257908 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -435.304908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.304908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.393645 (E_RNA) where: Base-Base interactions energy: -343.577 where: short stacking energy: -122.985 Base-Backbone interact. energy: 0.985 local terms energy: -100.802159 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -26.292 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: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -424.862764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.862764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.119152 (E_RNA) where: Base-Base interactions energy: -306.841 where: short stacking energy: -107.803 Base-Backbone interact. energy: 0.115 local terms energy: -121.392671 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -28.883 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: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -407.148513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.148513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.095804 (E_RNA) where: Base-Base interactions energy: -307.051 where: short stacking energy: -110.151 Base-Backbone interact. energy: 2.164 local terms energy: -111.208905 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 8.947 (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: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -605.129975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.129975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.474922 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.413 local terms energy: -171.316060 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -600.115551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.115551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.518153 (E_RNA) where: Base-Base interactions energy: -448.676 where: short stacking energy: -173.134 Base-Backbone interact. energy: -0.001 local terms energy: -151.840672 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -51.312 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: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -596.294597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.294597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.386900 (E_RNA) where: Base-Base interactions energy: -436.079 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.294 local terms energy: -160.013839 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -561.860736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.860736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.077272 (E_RNA) where: Base-Base interactions energy: -411.861 where: short stacking energy: -152.097 Base-Backbone interact. energy: -0.473 local terms energy: -149.858150 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -543.736808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.736808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.931593 (E_RNA) where: Base-Base interactions energy: -405.959 where: short stacking energy: -150.504 Base-Backbone interact. energy: 0.357 local terms energy: -138.329379 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -522.368776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.368776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.283835 (E_RNA) where: Base-Base interactions energy: -391.913 where: short stacking energy: -146.665 Base-Backbone interact. energy: -0.449 local terms energy: -132.921894 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -36.604 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: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -459.461480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.461480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.800007 (E_RNA) where: Base-Base interactions energy: -348.413 where: short stacking energy: -116.646 Base-Backbone interact. energy: 1.408 local terms energy: -117.794507 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -426.212142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.212142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.613535 (E_RNA) where: Base-Base interactions energy: -323.642 where: short stacking energy: -106.114 Base-Backbone interact. energy: 0.773 local terms energy: -107.744962 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -432.148122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.148122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.798124 (E_RNA) where: Base-Base interactions energy: -326.698 where: short stacking energy: -108.592 Base-Backbone interact. energy: 3.188 local terms energy: -111.287777 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -32.266 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: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -399.780526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.780526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.518072 (E_RNA) where: Base-Base interactions energy: -301.435 where: short stacking energy: -106.026 Base-Backbone interact. energy: 1.210 local terms energy: -110.293050 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 10.738 (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: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -601.408653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.408653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.678030 (E_RNA) where: Base-Base interactions energy: -442.903 where: short stacking energy: -173.814 Base-Backbone interact. energy: -0.004 local terms energy: -158.771971 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -610.330343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.330343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.593863 (E_RNA) where: Base-Base interactions energy: -443.883 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.000 local terms energy: -166.710852 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -575.993931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.993931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.081383 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -160.760 Base-Backbone interact. energy: 1.689 local terms energy: -147.518871 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -589.803649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.803649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.383452 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -171.856 Base-Backbone interact. energy: -0.006 local terms energy: -154.421689 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -51.233 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: 74 Temperature: 1.100000 Total energy: -539.512998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.512998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.242757 (E_RNA) where: Base-Base interactions energy: -404.141 where: short stacking energy: -152.027 Base-Backbone interact. energy: -0.282 local terms energy: -135.819842 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -40.044 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: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -533.551521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.551521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.942667 (E_RNA) where: Base-Base interactions energy: -403.179 where: short stacking energy: -142.568 Base-Backbone interact. energy: 1.252 local terms energy: -132.015992 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -39.441 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: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -447.965718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.965718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.435598 (E_RNA) where: Base-Base interactions energy: -336.532 where: short stacking energy: -112.808 Base-Backbone interact. energy: 3.260 local terms energy: -122.162728 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 7.470 (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: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -446.903063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.903063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.088136 (E_RNA) where: Base-Base interactions energy: -338.904 where: short stacking energy: -117.044 Base-Backbone interact. energy: 4.382 local terms energy: -116.565973 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -28.240 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: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -419.684118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.684118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.826521 (E_RNA) where: Base-Base interactions energy: -313.259 where: short stacking energy: -102.938 Base-Backbone interact. energy: 4.280 local terms energy: -114.846803 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 4.142 (S_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: 74 Temperature: 1.350000 Total energy: -380.201714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.201714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.913000 (E_RNA) where: Base-Base interactions energy: -280.643 where: short stacking energy: -105.083 Base-Backbone interact. energy: 2.255 local terms energy: -113.524754 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 11.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -600.866398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.866398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.418829 (E_RNA) where: Base-Base interactions energy: -440.824 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.279 local terms energy: -160.315950 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -600.373942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.373942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.085500 (E_RNA) where: Base-Base interactions energy: -437.179 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.289 local terms energy: -163.617310 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -51.697 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: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -575.938818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.938818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.194856 (E_RNA) where: Base-Base interactions energy: -422.058 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.760 local terms energy: -154.236381 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -547.422365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.422365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.507762 (E_RNA) where: Base-Base interactions energy: -400.852 where: short stacking energy: -142.824 Base-Backbone interact. energy: 0.363 local terms energy: -148.019054 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -39.766 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: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -584.491191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.491191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.895041 (E_RNA) where: Base-Base interactions energy: -433.364 where: short stacking energy: -168.502 Base-Backbone interact. energy: 1.048 local terms energy: -152.579555 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -540.512623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.512623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.386838 (E_RNA) where: Base-Base interactions energy: -406.767 where: short stacking energy: -154.265 Base-Backbone interact. energy: 0.634 local terms energy: -135.253710 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -462.707696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.707696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.596356 (E_RNA) where: Base-Base interactions energy: -358.525 where: short stacking energy: -129.594 Base-Backbone interact. energy: 0.427 local terms energy: -108.498466 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -26.302 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: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -435.108592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.108592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.404376 (E_RNA) where: Base-Base interactions energy: -337.470 where: short stacking energy: -104.107 Base-Backbone interact. energy: 3.292 local terms energy: -103.226302 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -441.286883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.286883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.689812 (E_RNA) where: Base-Base interactions energy: -332.342 where: short stacking energy: -115.851 Base-Backbone interact. energy: 7.738 local terms energy: -124.086072 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 7.403 (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: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -408.504953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.504953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.029999 (E_RNA) where: Base-Base interactions energy: -318.222 where: short stacking energy: -106.619 Base-Backbone interact. energy: 0.273 local terms energy: -101.081830 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 10.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -606.554574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.554574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.648935 (E_RNA) where: Base-Base interactions energy: -441.425 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.164 local terms energy: -165.059792 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -598.320556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.320556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.755906 (E_RNA) where: Base-Base interactions energy: -433.295 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.001 local terms energy: -165.460660 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -571.158735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.158735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.218679 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.745 local terms energy: -145.967380 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -549.808352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.808352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.241978 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -153.568 Base-Backbone interact. energy: -0.673 local terms energy: -131.335648 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -583.041878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.041878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.357849 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.003 local terms energy: -153.936401 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -531.430835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.430835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.349534 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -142.311 Base-Backbone interact. energy: -0.080 local terms energy: -133.982218 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -39.078 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: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -446.971231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.971231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.333343 (E_RNA) where: Base-Base interactions energy: -324.218 where: short stacking energy: -111.431 Base-Backbone interact. energy: 0.897 local terms energy: -128.011673 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -461.691230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.691230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.033570 (E_RNA) where: Base-Base interactions energy: -345.781 where: short stacking energy: -122.342 Base-Backbone interact. energy: -1.523 local terms energy: -118.729890 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -404.163414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.163414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.614264 (E_RNA) where: Base-Base interactions energy: -306.821 where: short stacking energy: -103.009 Base-Backbone interact. energy: 1.951 local terms energy: -113.744853 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -21.572 Dist. restrs. and SS energy: 14.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -394.368845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.368845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.203337 (E_RNA) where: Base-Base interactions energy: -287.199 where: short stacking energy: -104.260 Base-Backbone interact. energy: 0.492 local terms energy: -111.496480 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -609.160759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.160759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.360523 (E_RNA) where: Base-Base interactions energy: -444.459 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.001 local terms energy: -165.324672 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -603.612607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.612607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.689611 (E_RNA) where: Base-Base interactions energy: -441.767 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.165 local terms energy: -161.757103 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -574.045494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.045494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.840002 (E_RNA) where: Base-Base interactions energy: -423.739 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.442 local terms energy: -150.659702 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -43.571 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: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -577.594849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.594849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.911309 (E_RNA) where: Base-Base interactions energy: -434.075 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.009 local terms energy: -143.827242 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -535.409107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.409107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.409329 (E_RNA) where: Base-Base interactions energy: -403.029 where: short stacking energy: -155.450 Base-Backbone interact. energy: -0.951 local terms energy: -132.429740 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -545.315073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.315073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.782795 (E_RNA) where: Base-Base interactions energy: -411.369 where: short stacking energy: -154.404 Base-Backbone interact. energy: 0.868 local terms energy: -135.836236 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -464.353769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.353769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.459456 (E_RNA) where: Base-Base interactions energy: -338.496 where: short stacking energy: -113.529 Base-Backbone interact. energy: 2.719 local terms energy: -131.682646 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -29.994 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: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -435.659574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.659574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.361197 (E_RNA) where: Base-Base interactions energy: -328.185 where: short stacking energy: -117.900 Base-Backbone interact. energy: -0.252 local terms energy: -112.924580 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -405.091134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.091134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.058049 (E_RNA) where: Base-Base interactions energy: -316.056 where: short stacking energy: -109.234 Base-Backbone interact. energy: 0.211 local terms energy: -103.213074 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 13.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -401.520317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.520317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.345415 (E_RNA) where: Base-Base interactions energy: -303.069 where: short stacking energy: -103.442 Base-Backbone interact. energy: 7.022 local terms energy: -111.298907 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -23.131 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: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -607.289777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.289777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.458975 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.158 local terms energy: -166.948008 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -597.269526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.269526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.486376 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.000 local terms energy: -166.472138 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -580.671727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.671727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.316769 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.005 local terms energy: -145.340645 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -568.369760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.369760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.839719 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -158.555 Base-Backbone interact. energy: -1.688 local terms energy: -151.039627 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -44.930 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: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -539.141078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.141078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.534963 (E_RNA) where: Base-Base interactions energy: -393.296 where: short stacking energy: -140.756 Base-Backbone interact. energy: 1.826 local terms energy: -148.065605 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -540.082352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.082352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.767779 (E_RNA) where: Base-Base interactions energy: -401.674 where: short stacking energy: -149.950 Base-Backbone interact. energy: 3.303 local terms energy: -142.397084 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -477.088444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.088444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.367987 (E_RNA) where: Base-Base interactions energy: -352.060 where: short stacking energy: -119.522 Base-Backbone interact. energy: 2.442 local terms energy: -129.749705 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -29.951 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: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -419.104448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.104448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.321944 (E_RNA) where: Base-Base interactions energy: -306.898 where: short stacking energy: -110.088 Base-Backbone interact. energy: -0.717 local terms energy: -121.706689 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 10.217 (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: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -419.547918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.547918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.052393 (E_RNA) where: Base-Base interactions energy: -326.951 where: short stacking energy: -117.503 Base-Backbone interact. energy: 2.013 local terms energy: -97.114849 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -421.655258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.655258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.231152 (E_RNA) where: Base-Base interactions energy: -316.065 where: short stacking energy: -123.501 Base-Backbone interact. energy: 0.789 local terms energy: -115.944679 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 8.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -615.586138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.586138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.000503 (E_RNA) where: Base-Base interactions energy: -449.421 where: short stacking energy: -178.608 Base-Backbone interact. energy: -0.001 local terms energy: -166.619256 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -584.322328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.322328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.946044 (E_RNA) where: Base-Base interactions energy: -425.283 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.081 local terms energy: -159.582564 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -590.178497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.178497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.441685 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.002 local terms energy: -155.370788 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -576.774302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.774302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.252741 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.186 local terms energy: -156.947414 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -533.842889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.842889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.583749 (E_RNA) where: Base-Base interactions energy: -391.287 where: short stacking energy: -141.408 Base-Backbone interact. energy: 0.659 local terms energy: -144.655029 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -531.762854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.762854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.167034 (E_RNA) where: Base-Base interactions energy: -391.903 where: short stacking energy: -143.849 Base-Backbone interact. energy: 2.224 local terms energy: -143.487954 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -463.074100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.074100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.433079 (E_RNA) where: Base-Base interactions energy: -334.511 where: short stacking energy: -111.566 Base-Backbone interact. energy: -0.102 local terms energy: -130.820419 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -426.832121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.832121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.155204 (E_RNA) where: Base-Base interactions energy: -321.185 where: short stacking energy: -112.346 Base-Backbone interact. energy: -0.378 local terms energy: -113.592482 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -408.502102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.502102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.513674 (E_RNA) where: Base-Base interactions energy: -297.512 where: short stacking energy: -111.436 Base-Backbone interact. energy: 0.826 local terms energy: -116.828579 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 5.012 (S_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: 79 Temperature: 1.350000 Total energy: -422.675913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.675913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.411587 (E_RNA) where: Base-Base interactions energy: -329.312 where: short stacking energy: -117.788 Base-Backbone interact. energy: 2.566 local terms energy: -102.666440 where: bonds (distance) C4'-P energy: -9.280 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -593.727157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.727157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.053492 (E_RNA) where: Base-Base interactions energy: -433.625 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.014 local terms energy: -160.414872 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -605.551100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.551100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.732433 (E_RNA) where: Base-Base interactions energy: -445.980 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.166 local terms energy: -159.586546 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -600.056762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.056762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.746239 (E_RNA) where: Base-Base interactions energy: -438.224 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.156 local terms energy: -163.962372 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -568.192616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.192616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.318812 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.272 local terms energy: -145.424801 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -539.099800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.099800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.718402 (E_RNA) where: Base-Base interactions energy: -399.532 where: short stacking energy: -149.827 Base-Backbone interact. energy: 2.503 local terms energy: -142.689004 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -36.943 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: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -533.095865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.095865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.086004 (E_RNA) where: Base-Base interactions energy: -391.499 where: short stacking energy: -143.178 Base-Backbone interact. energy: 0.567 local terms energy: -143.154479 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -460.743042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.743042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.340956 (E_RNA) where: Base-Base interactions energy: -352.813 where: short stacking energy: -127.273 Base-Backbone interact. energy: -0.631 local terms energy: -112.896643 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -435.619642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.619642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.578271 (E_RNA) where: Base-Base interactions energy: -325.013 where: short stacking energy: -106.215 Base-Backbone interact. energy: -0.579 local terms energy: -113.986069 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -26.461 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -436.996697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.996697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.312326 (E_RNA) where: Base-Base interactions energy: -331.513 where: short stacking energy: -122.879 Base-Backbone interact. energy: 0.311 local terms energy: -111.110150 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -2.509 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -414.326896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.326896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.023596 (E_RNA) where: Base-Base interactions energy: -323.102 where: short stacking energy: -115.109 Base-Backbone interact. energy: 5.180 local terms energy: -101.100699 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -613.146311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.146311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.649929 (E_RNA) where: Base-Base interactions energy: -445.462 where: short stacking energy: -178.082 Base-Backbone interact. energy: -0.577 local terms energy: -167.611133 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -52.123 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: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -594.799962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.799962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.999689 (E_RNA) where: Base-Base interactions energy: -435.937 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.239 local terms energy: -158.823782 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -593.477063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.477063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.146454 (E_RNA) where: Base-Base interactions energy: -433.524 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.122 local terms energy: -160.500337 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.553 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: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -566.961326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.961326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.029645 (E_RNA) where: Base-Base interactions energy: -404.698 where: short stacking energy: -157.623 Base-Backbone interact. energy: -1.338 local terms energy: -161.994044 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -46.679 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: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -535.487794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.487794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.216111 (E_RNA) where: Base-Base interactions energy: -397.480 where: short stacking energy: -143.398 Base-Backbone interact. energy: 0.168 local terms energy: -139.903824 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -35.268 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: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -531.195879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.195879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.607529 (E_RNA) where: Base-Base interactions energy: -397.447 where: short stacking energy: -141.200 Base-Backbone interact. energy: 3.716 local terms energy: -138.387875 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -458.283281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.283281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.512528 (E_RNA) where: Base-Base interactions energy: -351.929 where: short stacking energy: -125.719 Base-Backbone interact. energy: 0.141 local terms energy: -111.724250 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 5.229 (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: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -429.539345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.539345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.898090 (E_RNA) where: Base-Base interactions energy: -339.382 where: short stacking energy: -129.273 Base-Backbone interact. energy: -0.224 local terms energy: -99.291343 where: bonds (distance) C4'-P energy: -2.080 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 9.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -433.024579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.024579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.653098 (E_RNA) where: Base-Base interactions energy: -326.787 where: short stacking energy: -107.713 Base-Backbone interact. energy: 5.701 local terms energy: -114.567207 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -30.377 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: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -379.736496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.736496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.049499 (E_RNA) where: Base-Base interactions energy: -294.827 where: short stacking energy: -96.044 Base-Backbone interact. energy: 0.474 local terms energy: -96.696946 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 11.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -598.827111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.827111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.121199 (E_RNA) where: Base-Base interactions energy: -441.845 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.004 local terms energy: -157.272305 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -595.617070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.617070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.167681 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.000 local terms energy: -168.470964 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -579.205588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.205588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.296446 (E_RNA) where: Base-Base interactions energy: -433.206 where: short stacking energy: -158.320 Base-Backbone interact. energy: 2.113 local terms energy: -149.203608 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -44.521 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: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -585.123486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.123486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.521425 (E_RNA) where: Base-Base interactions energy: -424.991 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.001 local terms energy: -160.529790 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -536.947979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.947979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.157582 (E_RNA) where: Base-Base interactions energy: -396.146 where: short stacking energy: -141.682 Base-Backbone interact. energy: 3.171 local terms energy: -146.031779 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -529.917330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.917330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.554095 (E_RNA) where: Base-Base interactions energy: -394.661 where: short stacking energy: -144.697 Base-Backbone interact. energy: -0.334 local terms energy: -136.559526 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -40.084 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: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -414.965114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.965114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.903472 (E_RNA) where: Base-Base interactions energy: -303.300 where: short stacking energy: -112.706 Base-Backbone interact. energy: 3.088 local terms energy: -123.691336 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 8.938 (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: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -444.035526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.035526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.136612 (E_RNA) where: Base-Base interactions energy: -353.640 where: short stacking energy: -120.629 Base-Backbone interact. energy: 2.891 local terms energy: -99.387939 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -417.313725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.313725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.487983 (E_RNA) where: Base-Base interactions energy: -305.000 where: short stacking energy: -110.315 Base-Backbone interact. energy: -0.366 local terms energy: -116.121898 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -362.784078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.784078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.670410 (E_RNA) where: Base-Base interactions energy: -281.255 where: short stacking energy: -102.424 Base-Backbone interact. energy: 0.475 local terms energy: -89.890259 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 7.886 (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: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -613.771769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.771769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.771769 (E_RNA) where: Base-Base interactions energy: -444.040 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.003 local terms energy: -169.728327 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -603.220372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.220372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.496866 (E_RNA) where: Base-Base interactions energy: -434.783 where: short stacking energy: -170.286 Base-Backbone interact. energy: -0.002 local terms energy: -168.711278 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -581.011553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.011553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.104172 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.381 local terms energy: -151.941301 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -544.534633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.534633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.402564 (E_RNA) where: Base-Base interactions energy: -404.934 where: short stacking energy: -150.928 Base-Backbone interact. energy: 0.589 local terms energy: -142.057698 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -577.761451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.761451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.170158 (E_RNA) where: Base-Base interactions energy: -419.823 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.001 local terms energy: -158.346615 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -528.412568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.412568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.141370 (E_RNA) where: Base-Base interactions energy: -391.227 where: short stacking energy: -146.807 Base-Backbone interact. energy: -1.103 local terms energy: -136.811705 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -414.659745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.659745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.066709 (E_RNA) where: Base-Base interactions energy: -309.701 where: short stacking energy: -108.403 Base-Backbone interact. energy: -1.475 local terms energy: -114.891010 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 11.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -454.256268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.256268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.345004 (E_RNA) where: Base-Base interactions energy: -358.762 where: short stacking energy: -121.208 Base-Backbone interact. energy: 1.989 local terms energy: -102.572012 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 5.089 (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: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -419.958372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.958372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.899652 (E_RNA) where: Base-Base interactions energy: -314.895 where: short stacking energy: -105.144 Base-Backbone interact. energy: -0.224 local terms energy: -107.780772 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -410.334552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.334552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.789510 (E_RNA) where: Base-Base interactions energy: -310.555 where: short stacking energy: -105.341 Base-Backbone interact. energy: 2.561 local terms energy: -106.795895 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -605.165217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.165217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.260024 (E_RNA) where: Base-Base interactions energy: -444.970 where: short stacking energy: -172.544 Base-Backbone interact. energy: -0.001 local terms energy: -160.289060 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -597.999455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.999455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.565142 (E_RNA) where: Base-Base interactions energy: -435.388 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.003 local terms energy: -163.174137 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -561.610245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.610245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.334526 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.660 local terms energy: -137.617813 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -550.547940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.547940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.102441 (E_RNA) where: Base-Base interactions energy: -394.714 where: short stacking energy: -141.456 Base-Backbone interact. energy: -1.296 local terms energy: -155.091946 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -587.854662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.854662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.240476 (E_RNA) where: Base-Base interactions energy: -433.555 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.461 local terms energy: -154.224857 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -47.916 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: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -535.671665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.671665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.281086 (E_RNA) where: Base-Base interactions energy: -395.923 where: short stacking energy: -148.975 Base-Backbone interact. energy: -1.659 local terms energy: -138.698797 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -459.308717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.308717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.649131 (E_RNA) where: Base-Base interactions energy: -343.820 where: short stacking energy: -125.047 Base-Backbone interact. energy: 1.919 local terms energy: -122.747608 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -416.965802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.965802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.064076 (E_RNA) where: Base-Base interactions energy: -326.274 where: short stacking energy: -121.293 Base-Backbone interact. energy: 2.547 local terms energy: -105.336541 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 12.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -424.969621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.969621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.840820 (E_RNA) where: Base-Base interactions energy: -323.286 where: short stacking energy: -117.601 Base-Backbone interact. energy: 4.253 local terms energy: -107.807393 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 1.871 (S_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: 84 Temperature: 1.350000 Total energy: -397.647421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.647421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.517531 (E_RNA) where: Base-Base interactions energy: -299.816 where: short stacking energy: -107.116 Base-Backbone interact. energy: -0.735 local terms energy: -101.057762 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -603.713018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.713018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.218690 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.002 local terms energy: -164.503742 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -583.519444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.519444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.655916 (E_RNA) where: Base-Base interactions energy: -431.064 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.508 local terms energy: -152.083678 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -600.543475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.543475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.026983 (E_RNA) where: Base-Base interactions energy: -440.938 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.001 local terms energy: -160.087875 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -591.002411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.002411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.368266 (E_RNA) where: Base-Base interactions energy: -426.618 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.006 local terms energy: -164.744586 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -545.573293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.573293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.933667 (E_RNA) where: Base-Base interactions energy: -394.074 where: short stacking energy: -147.108 Base-Backbone interact. energy: 0.435 local terms energy: -155.022139 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -532.634437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.634437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.773100 (E_RNA) where: Base-Base interactions energy: -398.950 where: short stacking energy: -140.719 Base-Backbone interact. energy: 0.725 local terms energy: -136.548494 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -40.945 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: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -461.044011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.044011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.950391 (E_RNA) where: Base-Base interactions energy: -350.752 where: short stacking energy: -122.740 Base-Backbone interact. energy: 3.617 local terms energy: -116.815245 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -26.607 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: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -403.209674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.209674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.652412 (E_RNA) where: Base-Base interactions energy: -303.962 where: short stacking energy: -103.948 Base-Backbone interact. energy: 3.458 local terms energy: -114.148037 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -25.822 Dist. restrs. and SS energy: 11.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -428.915339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.915339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.636187 (E_RNA) where: Base-Base interactions energy: -333.512 where: short stacking energy: -115.431 Base-Backbone interact. energy: 4.076 local terms energy: -103.199252 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -22.722 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: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -419.642112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.642112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.018994 (E_RNA) where: Base-Base interactions energy: -327.323 where: short stacking energy: -117.543 Base-Backbone interact. energy: 0.113 local terms energy: -97.808822 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -608.918160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.918160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.491778 (E_RNA) where: Base-Base interactions energy: -446.680 where: short stacking energy: -173.146 Base-Backbone interact. energy: -0.000 local terms energy: -162.811501 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -581.344849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.344849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.715731 (E_RNA) where: Base-Base interactions energy: -433.674 where: short stacking energy: -163.667 Base-Backbone interact. energy: -1.165 local terms energy: -146.876497 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -43.772 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: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -591.851928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.851928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.262105 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.003 local terms energy: -158.620155 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -594.561703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.561703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.833609 (E_RNA) where: Base-Base interactions energy: -442.469 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.042 local terms energy: -152.322330 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -538.167521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.167521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.851719 (E_RNA) where: Base-Base interactions energy: -399.432 where: short stacking energy: -142.989 Base-Backbone interact. energy: -0.857 local terms energy: -138.562610 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -39.914 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: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -538.801175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.801175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.235501 (E_RNA) where: Base-Base interactions energy: -400.583 where: short stacking energy: -148.609 Base-Backbone interact. energy: 2.979 local terms energy: -142.275382 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -448.979499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.979499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.691680 (E_RNA) where: Base-Base interactions energy: -327.307 where: short stacking energy: -123.711 Base-Backbone interact. energy: 0.597 local terms energy: -128.981767 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -425.085557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.085557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.771300 (E_RNA) where: Base-Base interactions energy: -315.363 where: short stacking energy: -103.071 Base-Backbone interact. energy: -0.329 local terms energy: -121.079019 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 11.686 (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: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -411.421856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.421856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.877480 (E_RNA) where: Base-Base interactions energy: -302.649 where: short stacking energy: -102.329 Base-Backbone interact. energy: -0.703 local terms energy: -117.524795 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 9.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -406.295163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.295163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.568349 (E_RNA) where: Base-Base interactions energy: -316.349 where: short stacking energy: -115.542 Base-Backbone interact. energy: 5.324 local terms energy: -102.543604 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -609.837443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.837443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.326531 (E_RNA) where: Base-Base interactions energy: -441.541 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.000 local terms energy: -168.785293 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -605.489246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.489246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.664643 (E_RNA) where: Base-Base interactions energy: -444.568 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.002 local terms energy: -161.094811 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -572.240060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.240060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.441444 (E_RNA) where: Base-Base interactions energy: -423.550 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.587 local terms energy: -148.304616 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -589.024282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.024282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.369078 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.424 local terms energy: -158.583301 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -544.785969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.785969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.895747 (E_RNA) where: Base-Base interactions energy: -412.590 where: short stacking energy: -154.851 Base-Backbone interact. energy: 0.279 local terms energy: -133.584556 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -41.499 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: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -525.590117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.590117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.826225 (E_RNA) where: Base-Base interactions energy: -398.135 where: short stacking energy: -145.354 Base-Backbone interact. energy: 1.479 local terms energy: -129.169690 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -446.824633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.824633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.837851 (E_RNA) where: Base-Base interactions energy: -332.270 where: short stacking energy: -115.010 Base-Backbone interact. energy: -0.119 local terms energy: -122.448219 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -405.642685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.642685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.380010 (E_RNA) where: Base-Base interactions energy: -300.701 where: short stacking energy: -103.902 Base-Backbone interact. energy: -0.204 local terms energy: -113.474850 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 8.737 (S_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: 87 Temperature: 1.300000 Total energy: -414.274073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.274073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.874431 (E_RNA) where: Base-Base interactions energy: -319.380 where: short stacking energy: -101.887 Base-Backbone interact. energy: 0.352 local terms energy: -101.846262 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -394.028002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.028002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.183306 (E_RNA) where: Base-Base interactions energy: -294.630 where: short stacking energy: -103.848 Base-Backbone interact. energy: -0.085 local terms energy: -105.468781 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -604.927802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.927802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.045753 (E_RNA) where: Base-Base interactions energy: -447.179 where: short stacking energy: -168.480 Base-Backbone interact. energy: -0.281 local terms energy: -158.574990 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -605.375185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.375185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.524221 (E_RNA) where: Base-Base interactions energy: -440.653 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.002 local terms energy: -164.869013 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -591.933350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.933350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.704395 (E_RNA) where: Base-Base interactions energy: -431.110 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.005 local terms energy: -161.589350 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.622 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: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -565.777754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.777754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.118965 (E_RNA) where: Base-Base interactions energy: -424.466 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.770 local terms energy: -143.499632 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -548.314010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.314010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.505382 (E_RNA) where: Base-Base interactions energy: -404.103 where: short stacking energy: -151.322 Base-Backbone interact. energy: 1.028 local terms energy: -146.430814 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -527.061897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.061897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.580184 (E_RNA) where: Base-Base interactions energy: -390.431 where: short stacking energy: -135.348 Base-Backbone interact. energy: 1.834 local terms energy: -140.982856 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 2.518 (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: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -444.215477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.215477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.277811 (E_RNA) where: Base-Base interactions energy: -337.871 where: short stacking energy: -109.426 Base-Backbone interact. energy: 0.262 local terms energy: -112.668170 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 6.062 (S_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: 88 Temperature: 1.250000 Total energy: -406.924211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.924211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.270759 (E_RNA) where: Base-Base interactions energy: -309.601 where: short stacking energy: -107.770 Base-Backbone interact. energy: -1.522 local terms energy: -110.148259 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 14.347 (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: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -421.790189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.790189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.061900 (E_RNA) where: Base-Base interactions energy: -317.201 where: short stacking energy: -101.851 Base-Backbone interact. energy: 0.589 local terms energy: -107.450289 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -25.471 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: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -397.042731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.042731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.658029 (E_RNA) where: Base-Base interactions energy: -282.038 where: short stacking energy: -106.248 Base-Backbone interact. energy: -0.764 local terms energy: -124.855851 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 10.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -604.772020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.772020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.186075 (E_RNA) where: Base-Base interactions energy: -438.673 where: short stacking energy: -172.753 Base-Backbone interact. energy: -0.001 local terms energy: -166.511931 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -602.711995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.711995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.382389 (E_RNA) where: Base-Base interactions energy: -437.668 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.001 local terms energy: -165.713468 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -591.926467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.926467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.355075 (E_RNA) where: Base-Base interactions energy: -426.696 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.125 local terms energy: -165.534468 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -578.303429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.303429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.524148 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.459 local terms energy: -140.024083 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -44.396 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: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -535.231119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.231119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.174883 (E_RNA) where: Base-Base interactions energy: -399.417 where: short stacking energy: -147.307 Base-Backbone interact. energy: -0.497 local terms energy: -136.261173 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -37.326 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: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -526.711956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.711956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.658584 (E_RNA) where: Base-Base interactions energy: -396.255 where: short stacking energy: -142.156 Base-Backbone interact. energy: -0.787 local terms energy: -130.616922 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -35.843 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: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -462.658897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.658897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.056536 (E_RNA) where: Base-Base interactions energy: -331.089 where: short stacking energy: -113.396 Base-Backbone interact. energy: 0.177 local terms energy: -140.143915 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -28.249 Dist. restrs. and SS energy: 8.398 (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: 89 Temperature: 1.250000 Total energy: -474.919319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.919319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.618402 (E_RNA) where: Base-Base interactions energy: -356.027 where: short stacking energy: -122.398 Base-Backbone interact. energy: 0.677 local terms energy: -121.268536 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -421.642146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.642146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.036135 (E_RNA) where: Base-Base interactions energy: -331.904 where: short stacking energy: -108.803 Base-Backbone interact. energy: 1.372 local terms energy: -102.713143 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -428.223587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.223587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.308646 (E_RNA) where: Base-Base interactions energy: -326.636 where: short stacking energy: -107.843 Base-Backbone interact. energy: -0.002 local terms energy: -112.670378 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 11.085 (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: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -611.855974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.855974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.085700 (E_RNA) where: Base-Base interactions energy: -445.251 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.002 local terms energy: -166.833409 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -49.141 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: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -608.210686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.210686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.499484 (E_RNA) where: Base-Base interactions energy: -439.923 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.002 local terms energy: -168.574343 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -590.483376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.483376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.696980 (E_RNA) where: Base-Base interactions energy: -432.139 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.001 local terms energy: -158.557196 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -49.166 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: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -571.409025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.409025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.888315 (E_RNA) where: Base-Base interactions energy: -419.198 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.869 local terms energy: -151.836577 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -534.381816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.381816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.071084 (E_RNA) where: Base-Base interactions energy: -395.274 where: short stacking energy: -143.729 Base-Backbone interact. energy: -0.063 local terms energy: -140.734178 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -36.159 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: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -537.568048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.568048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.516235 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -145.661 Base-Backbone interact. energy: 0.121 local terms energy: -137.748326 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -37.797 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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -458.008562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.008562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.352083 (E_RNA) where: Base-Base interactions energy: -349.929 where: short stacking energy: -128.512 Base-Backbone interact. energy: 3.534 local terms energy: -116.956296 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -455.846429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.846429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.588167 (E_RNA) where: Base-Base interactions energy: -359.218 where: short stacking energy: -127.245 Base-Backbone interact. energy: 2.574 local terms energy: -105.943676 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -421.405844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.405844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.004920 (E_RNA) where: Base-Base interactions energy: -319.789 where: short stacking energy: -111.850 Base-Backbone interact. energy: 0.144 local terms energy: -110.360034 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 8.599 (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: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -400.849248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.849248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.417780 (E_RNA) where: Base-Base interactions energy: -304.713 where: short stacking energy: -108.881 Base-Backbone interact. energy: 1.116 local terms energy: -108.366271 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 10.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -604.940887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.940887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.104576 (E_RNA) where: Base-Base interactions energy: -439.150 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.280 local terms energy: -165.674534 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -601.275417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.275417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.627116 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -173.431 Base-Backbone interact. energy: -0.083 local terms energy: -162.920782 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -51.066 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: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -600.174773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.174773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.337350 (E_RNA) where: Base-Base interactions energy: -439.578 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.001 local terms energy: -160.758817 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.609 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: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -551.339443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.339443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.758840 (E_RNA) where: Base-Base interactions energy: -406.584 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.458 local terms energy: -144.716987 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -535.645227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.645227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.449662 (E_RNA) where: Base-Base interactions energy: -401.472 where: short stacking energy: -145.512 Base-Backbone interact. energy: -0.853 local terms energy: -137.124584 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -40.517 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: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -531.784934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.784934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.787674 (E_RNA) where: Base-Base interactions energy: -399.655 where: short stacking energy: -146.741 Base-Backbone interact. energy: 1.317 local terms energy: -134.449867 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -36.854 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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -451.163020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.163020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.802511 (E_RNA) where: Base-Base interactions energy: -345.624 where: short stacking energy: -120.220 Base-Backbone interact. energy: 3.568 local terms energy: -111.746670 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -433.476003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.476003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.109157 (E_RNA) where: Base-Base interactions energy: -318.808 where: short stacking energy: -106.608 Base-Backbone interact. energy: 0.125 local terms energy: -122.426226 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 7.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -456.934955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.934955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.098752 (E_RNA) where: Base-Base interactions energy: -345.875 where: short stacking energy: -122.243 Base-Backbone interact. energy: -0.769 local terms energy: -112.454394 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -429.387135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.387135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.318538 (E_RNA) where: Base-Base interactions energy: -330.669 where: short stacking energy: -107.036 Base-Backbone interact. energy: -0.397 local terms energy: -102.252193 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -27.909 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: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -616.869378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.869378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.387994 (E_RNA) where: Base-Base interactions energy: -447.819 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.010 local terms energy: -169.559172 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -606.030329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.030329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.436054 (E_RNA) where: Base-Base interactions energy: -445.446 where: short stacking energy: -174.466 Base-Backbone interact. energy: -0.001 local terms energy: -160.989372 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -591.911145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.911145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.964255 (E_RNA) where: Base-Base interactions energy: -429.179 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.001 local terms energy: -163.783829 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -550.385113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.385113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.801077 (E_RNA) where: Base-Base interactions energy: -417.882 where: short stacking energy: -158.846 Base-Backbone interact. energy: 0.861 local terms energy: -133.779774 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -531.031529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.031529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.341540 (E_RNA) where: Base-Base interactions energy: -392.906 where: short stacking energy: -143.203 Base-Backbone interact. energy: 2.379 local terms energy: -140.814169 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -39.424 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: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -536.715700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.715700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.402115 (E_RNA) where: Base-Base interactions energy: -391.243 where: short stacking energy: -142.681 Base-Backbone interact. energy: -1.589 local terms energy: -149.570068 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -456.049199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.049199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.856868 (E_RNA) where: Base-Base interactions energy: -336.753 where: short stacking energy: -116.419 Base-Backbone interact. energy: -0.761 local terms energy: -123.342947 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -437.279734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.279734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.490244 (E_RNA) where: Base-Base interactions energy: -332.572 where: short stacking energy: -115.642 Base-Backbone interact. energy: 1.355 local terms energy: -114.273201 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -406.448414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.448414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.676833 (E_RNA) where: Base-Base interactions energy: -321.419 where: short stacking energy: -103.706 Base-Backbone interact. energy: -0.349 local terms energy: -91.029191 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -424.127641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.127641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.061679 (E_RNA) where: Base-Base interactions energy: -318.252 where: short stacking energy: -112.542 Base-Backbone interact. energy: 1.764 local terms energy: -116.574150 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -605.777556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.777556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.207518 (E_RNA) where: Base-Base interactions energy: -434.558 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.000 local terms energy: -171.649606 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -595.963961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.963961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.236571 (E_RNA) where: Base-Base interactions energy: -433.906 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.213 local terms energy: -162.118150 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -598.138244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.138244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.138570 (E_RNA) where: Base-Base interactions energy: -437.460 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.157 local terms energy: -161.105490 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -552.438021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.438021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.600433 (E_RNA) where: Base-Base interactions energy: -404.875 where: short stacking energy: -146.399 Base-Backbone interact. energy: 0.521 local terms energy: -148.246040 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -37.608 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: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -558.134292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.134292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.457640 (E_RNA) where: Base-Base interactions energy: -408.656 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.534 local terms energy: -150.072699 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -522.034777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.034777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.938204 (E_RNA) where: Base-Base interactions energy: -396.125 where: short stacking energy: -148.516 Base-Backbone interact. energy: -1.665 local terms energy: -132.148287 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -457.775013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.775013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.144941 (E_RNA) where: Base-Base interactions energy: -343.418 where: short stacking energy: -122.142 Base-Backbone interact. energy: 2.069 local terms energy: -118.795341 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -445.490656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.490656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.787153 (E_RNA) where: Base-Base interactions energy: -346.427 where: short stacking energy: -125.178 Base-Backbone interact. energy: -0.641 local terms energy: -106.719665 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 8.296 (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: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -422.820944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.820944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.499942 (E_RNA) where: Base-Base interactions energy: -316.722 where: short stacking energy: -115.790 Base-Backbone interact. energy: 2.092 local terms energy: -114.400156 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -437.226178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.226178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.311891 (E_RNA) where: Base-Base interactions energy: -342.756 where: short stacking energy: -114.613 Base-Backbone interact. energy: -1.416 local terms energy: -95.140444 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -600.564374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.564374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.934272 (E_RNA) where: Base-Base interactions energy: -444.571 where: short stacking energy: -174.545 Base-Backbone interact. energy: -0.240 local terms energy: -156.123160 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -50.526 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: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -588.315147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.315147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.925984 (E_RNA) where: Base-Base interactions energy: -428.166 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.007 local terms energy: -160.753069 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -551.546837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.546837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.928434 (E_RNA) where: Base-Base interactions energy: -411.143 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.653 local terms energy: -141.133267 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -40.185 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: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -575.909380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.909380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.026610 (E_RNA) where: Base-Base interactions energy: -425.753 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.001 local terms energy: -150.273450 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -557.772983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.772983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.025453 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.332 local terms energy: -136.169497 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.961 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -521.035316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.035316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.934472 (E_RNA) where: Base-Base interactions energy: -392.468 where: short stacking energy: -148.660 Base-Backbone interact. energy: 0.727 local terms energy: -130.194018 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -38.948 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: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -441.936595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.936595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.034067 (E_RNA) where: Base-Base interactions energy: -333.439 where: short stacking energy: -118.639 Base-Backbone interact. energy: -0.236 local terms energy: -122.358820 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 14.097 (S_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: 94 Temperature: 1.250000 Total energy: -447.996479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.996479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.658466 (E_RNA) where: Base-Base interactions energy: -330.307 where: short stacking energy: -115.772 Base-Backbone interact. energy: -0.184 local terms energy: -121.167360 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -429.544441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.544441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.592389 (E_RNA) where: Base-Base interactions energy: -322.906 where: short stacking energy: -114.709 Base-Backbone interact. energy: 0.375 local terms energy: -110.061030 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -25.480 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: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -416.130014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.130014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.988746 (E_RNA) where: Base-Base interactions energy: -308.870 where: short stacking energy: -102.648 Base-Backbone interact. energy: 1.210 local terms energy: -112.329093 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -611.045998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.045998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.204987 (E_RNA) where: Base-Base interactions energy: -440.217 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.001 local terms energy: -170.986703 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -51.615 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: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -592.452447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.452447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.766754 (E_RNA) where: Base-Base interactions energy: -432.993 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.001 local terms energy: -159.772831 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -47.406 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: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -554.846221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.846221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.454192 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -155.426 Base-Backbone interact. energy: 2.168 local terms energy: -143.163762 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -559.402493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.402493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.219536 (E_RNA) where: Base-Base interactions energy: -412.830 where: short stacking energy: -153.193 Base-Backbone interact. energy: 2.065 local terms energy: -150.644274 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -584.833616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.833616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.096561 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.001 local terms energy: -155.471087 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -516.250164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.250164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.737111 (E_RNA) where: Base-Base interactions energy: -386.172 where: short stacking energy: -137.790 Base-Backbone interact. energy: -0.113 local terms energy: -133.452458 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -436.175240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.175240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.966206 (E_RNA) where: Base-Base interactions energy: -346.323 where: short stacking energy: -104.749 Base-Backbone interact. energy: -0.511 local terms energy: -101.131317 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 11.791 (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: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -431.525029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.525029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.259387 (E_RNA) where: Base-Base interactions energy: -325.634 where: short stacking energy: -107.616 Base-Backbone interact. energy: 0.077 local terms energy: -112.702313 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -442.514284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.514284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.593713 (E_RNA) where: Base-Base interactions energy: -327.378 where: short stacking energy: -115.422 Base-Backbone interact. energy: 0.521 local terms energy: -118.736441 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -27.733 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: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -393.592687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.592687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.397133 (E_RNA) where: Base-Base interactions energy: -296.572 where: short stacking energy: -107.250 Base-Backbone interact. energy: -0.737 local terms energy: -107.545250 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 10.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -608.234853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.234853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.425357 (E_RNA) where: Base-Base interactions energy: -440.871 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.001 local terms energy: -167.716392 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -599.068055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.068055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.424019 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.002 local terms energy: -164.303434 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -580.737907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.737907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.790160 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.304 local terms energy: -152.074118 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -556.474881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.474881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.863751 (E_RNA) where: Base-Base interactions energy: -419.389 where: short stacking energy: -150.969 Base-Backbone interact. energy: 3.632 local terms energy: -141.106444 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -535.393546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.393546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.899968 (E_RNA) where: Base-Base interactions energy: -399.299 where: short stacking energy: -151.923 Base-Backbone interact. energy: -1.997 local terms energy: -136.604194 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -576.195775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.195775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.645372 (E_RNA) where: Base-Base interactions energy: -430.312 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.126 local terms energy: -146.207623 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -473.417301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.417301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.649849 (E_RNA) where: Base-Base interactions energy: -365.392 where: short stacking energy: -127.551 Base-Backbone interact. energy: 2.142 local terms energy: -113.399339 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -25.570 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -443.674626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.674626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.128352 (E_RNA) where: Base-Base interactions energy: -327.390 where: short stacking energy: -122.635 Base-Backbone interact. energy: -0.765 local terms energy: -125.973411 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 10.454 (S_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: 96 Temperature: 1.300000 Total energy: -430.113031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.113031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.615939 (E_RNA) where: Base-Base interactions energy: -320.971 where: short stacking energy: -110.090 Base-Backbone interact. energy: 3.273 local terms energy: -114.917410 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -25.600 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: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -420.754642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.754642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.659683 (E_RNA) where: Base-Base interactions energy: -313.430 where: short stacking energy: -105.929 Base-Backbone interact. energy: -0.490 local terms energy: -111.940830 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -601.852301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.852301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.063928 (E_RNA) where: Base-Base interactions energy: -435.787 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.001 local terms energy: -166.276507 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -602.649528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.649528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.768941 (E_RNA) where: Base-Base interactions energy: -441.423 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.122 local terms energy: -161.223577 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -577.838111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.838111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.367808 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.800 local terms energy: -153.441502 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -546.482365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.482365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.983680 (E_RNA) where: Base-Base interactions energy: -398.014 where: short stacking energy: -150.982 Base-Backbone interact. energy: 0.179 local terms energy: -151.147716 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -43.324 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: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -534.920844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.920844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.608020 (E_RNA) where: Base-Base interactions energy: -408.910 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.572 local terms energy: -127.126519 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -582.933599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.933599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.203852 (E_RNA) where: Base-Base interactions energy: -433.037 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.001 local terms energy: -150.166794 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -465.934772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.934772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.143845 (E_RNA) where: Base-Base interactions energy: -361.764 where: short stacking energy: -127.135 Base-Backbone interact. energy: 4.201 local terms energy: -110.581437 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -30.042 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -428.700715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.700715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.562223 (E_RNA) where: Base-Base interactions energy: -313.826 where: short stacking energy: -107.970 Base-Backbone interact. energy: 0.748 local terms energy: -120.484710 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 4.862 (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: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -433.576647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.576647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.485491 (E_RNA) where: Base-Base interactions energy: -322.198 where: short stacking energy: -110.698 Base-Backbone interact. energy: -0.142 local terms energy: -121.146244 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: 9.909 (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: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -409.118626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.118626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.441886 (E_RNA) where: Base-Base interactions energy: -310.017 where: short stacking energy: -107.578 Base-Backbone interact. energy: -0.432 local terms energy: -115.090103 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 14.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -606.709018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.709018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.009372 (E_RNA) where: Base-Base interactions energy: -448.062 where: short stacking energy: -176.754 Base-Backbone interact. energy: -0.002 local terms energy: -158.945735 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -594.986620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.986620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.052904 (E_RNA) where: Base-Base interactions energy: -436.039 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.007 local terms energy: -159.007248 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -47.868 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: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -578.088860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.088860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.395450 (E_RNA) where: Base-Base interactions energy: -417.887 where: short stacking energy: -159.556 Base-Backbone interact. energy: 0.349 local terms energy: -160.857065 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -46.725 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: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -557.992827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.992827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.880227 (E_RNA) where: Base-Base interactions energy: -407.628 where: short stacking energy: -154.538 Base-Backbone interact. energy: 0.866 local terms energy: -152.118548 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -43.665 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: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -578.505089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.505089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.000705 (E_RNA) where: Base-Base interactions energy: -423.524 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.001 local terms energy: -155.474724 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -523.742300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.742300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.859933 (E_RNA) where: Base-Base interactions energy: -386.382 where: short stacking energy: -145.450 Base-Backbone interact. energy: -1.544 local terms energy: -137.029819 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -474.500485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.500485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.705765 (E_RNA) where: Base-Base interactions energy: -352.602 where: short stacking energy: -129.790 Base-Backbone interact. energy: 1.647 local terms energy: -127.750919 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -30.547 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: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -441.045567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.045567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.840834 (E_RNA) where: Base-Base interactions energy: -338.627 where: short stacking energy: -114.918 Base-Backbone interact. energy: 3.652 local terms energy: -108.866182 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -419.280694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.280694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.482114 (E_RNA) where: Base-Base interactions energy: -310.693 where: short stacking energy: -106.136 Base-Backbone interact. energy: -0.183 local terms energy: -118.606108 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 10.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -394.121950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.121950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.961177 (E_RNA) where: Base-Base interactions energy: -299.006 where: short stacking energy: -113.834 Base-Backbone interact. energy: 2.445 local terms energy: -108.638870 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -28.528 Dist. restrs. and SS energy: 10.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -611.317087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.317087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.537887 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -171.499 Base-Backbone interact. energy: -0.001 local terms energy: -166.519894 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -608.718526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.718526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.330250 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -172.325 Base-Backbone interact. energy: -0.296 local terms energy: -166.835069 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -589.474879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.474879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.832672 (E_RNA) where: Base-Base interactions energy: -436.615 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.529 local terms energy: -152.705834 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -584.591376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.591376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.829524 (E_RNA) where: Base-Base interactions energy: -426.657 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.006 local terms energy: -158.697435 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -540.319262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.319262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.288291 (E_RNA) where: Base-Base interactions energy: -410.300 where: short stacking energy: -145.565 Base-Backbone interact. energy: 3.739 local terms energy: -137.726879 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -521.570491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.570491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.536396 (E_RNA) where: Base-Base interactions energy: -390.134 where: short stacking energy: -140.228 Base-Backbone interact. energy: -0.579 local terms energy: -131.823365 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -467.996132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.996132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.873865 (E_RNA) where: Base-Base interactions energy: -344.192 where: short stacking energy: -120.340 Base-Backbone interact. energy: 1.852 local terms energy: -126.533214 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -30.586 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: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -426.330722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.330722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.781543 (E_RNA) where: Base-Base interactions energy: -323.104 where: short stacking energy: -120.329 Base-Backbone interact. energy: 1.371 local terms energy: -108.048315 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -25.863 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: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -413.543589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.543589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.841366 (E_RNA) where: Base-Base interactions energy: -307.594 where: short stacking energy: -108.412 Base-Backbone interact. energy: 5.053 local terms energy: -121.300970 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 10.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -383.668673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.668673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.436099 (E_RNA) where: Base-Base interactions energy: -291.439 where: short stacking energy: -106.534 Base-Backbone interact. energy: -0.684 local terms energy: -103.312643 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 11.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -608.117274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.117274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.476089 (E_RNA) where: Base-Base interactions energy: -438.052 where: short stacking energy: -172.828 Base-Backbone interact. energy: -0.013 local terms energy: -170.411129 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -603.040703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.040703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.493304 (E_RNA) where: Base-Base interactions energy: -442.765 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.002 local terms energy: -160.726562 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -589.545664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.545664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.727407 (E_RNA) where: Base-Base interactions energy: -438.324 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.413 local terms energy: -150.990091 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -571.376965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.376965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.763583 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.434 local terms energy: -150.279721 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -540.977680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.977680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.960394 (E_RNA) where: Base-Base interactions energy: -395.940 where: short stacking energy: -145.784 Base-Backbone interact. energy: 1.643 local terms energy: -147.664028 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -37.159 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: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -530.024290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.024290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.885309 (E_RNA) where: Base-Base interactions energy: -385.892 where: short stacking energy: -139.801 Base-Backbone interact. energy: -1.216 local terms energy: -143.776659 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -439.191297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.191297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.358419 (E_RNA) where: Base-Base interactions energy: -327.848 where: short stacking energy: -114.869 Base-Backbone interact. energy: -0.088 local terms energy: -114.422202 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -24.357 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: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -455.043203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.043203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.949227 (E_RNA) where: Base-Base interactions energy: -348.749 where: short stacking energy: -121.693 Base-Backbone interact. energy: 4.092 local terms energy: -112.292047 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -27.243 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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -420.668114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.668114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.140254 (E_RNA) where: Base-Base interactions energy: -315.397 where: short stacking energy: -106.001 Base-Backbone interact. energy: -0.902 local terms energy: -120.842073 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 16.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -363.460971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.460971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.121900 (E_RNA) where: Base-Base interactions energy: -273.651 where: short stacking energy: -103.553 Base-Backbone interact. energy: -1.723 local terms energy: -99.748326 where: bonds (distance) C4'-P energy: -9.273 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 11.661 (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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -600.911407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.911407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.043660 (E_RNA) where: Base-Base interactions energy: -438.282 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.014 local terms energy: -162.746863 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -595.047371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.047371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.444540 (E_RNA) where: Base-Base interactions energy: -440.713 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.000 local terms energy: -155.017627 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -589.531611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.531611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.648050 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.001 local terms energy: -154.760178 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -557.509699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.509699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.832064 (E_RNA) where: Base-Base interactions energy: -416.397 where: short stacking energy: -153.814 Base-Backbone interact. energy: -0.495 local terms energy: -141.355384 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -544.519789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.519789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.111353 (E_RNA) where: Base-Base interactions energy: -394.786 where: short stacking energy: -149.726 Base-Backbone interact. energy: 1.606 local terms energy: -151.931230 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -525.862715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.862715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.052305 (E_RNA) where: Base-Base interactions energy: -401.415 where: short stacking energy: -147.803 Base-Backbone interact. energy: -1.096 local terms energy: -131.144726 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -446.851660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.851660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.421248 (E_RNA) where: Base-Base interactions energy: -340.448 where: short stacking energy: -119.305 Base-Backbone interact. energy: 1.054 local terms energy: -110.028038 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -416.536694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.536694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.457060 (E_RNA) where: Base-Base interactions energy: -323.489 where: short stacking energy: -116.549 Base-Backbone interact. energy: -0.449 local terms energy: -103.519447 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 10.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -447.635785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.635785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.669242 (E_RNA) where: Base-Base interactions energy: -353.037 where: short stacking energy: -124.434 Base-Backbone interact. energy: 0.320 local terms energy: -96.951687 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -397.531738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.531738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.798671 (E_RNA) where: Base-Base interactions energy: -302.331 where: short stacking energy: -94.308 Base-Backbone interact. energy: -0.111 local terms energy: -103.356611 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 8.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -608.808097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.808097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.962558 (E_RNA) where: Base-Base interactions energy: -449.214 where: short stacking energy: -175.458 Base-Backbone interact. energy: -0.239 local terms energy: -159.509820 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -599.556868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.556868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.137439 (E_RNA) where: Base-Base interactions energy: -439.479 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.158 local terms energy: -160.499819 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -598.101247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.101247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.884050 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.541 local terms energy: -164.823966 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -48.415 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: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -548.430119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.430119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.070165 (E_RNA) where: Base-Base interactions energy: -399.846 where: short stacking energy: -147.558 Base-Backbone interact. energy: -0.376 local terms energy: -149.349653 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -542.229010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.229010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.942760 (E_RNA) where: Base-Base interactions energy: -399.031 where: short stacking energy: -147.758 Base-Backbone interact. energy: 0.221 local terms energy: -146.135516 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -528.099815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.099815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.016395 (E_RNA) where: Base-Base interactions energy: -406.720 where: short stacking energy: -156.563 Base-Backbone interact. energy: 0.669 local terms energy: -123.965274 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -41.918 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: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -452.815915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.815915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.774892 (E_RNA) where: Base-Base interactions energy: -340.108 where: short stacking energy: -126.700 Base-Backbone interact. energy: 0.921 local terms energy: -116.588040 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -23.871 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: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -419.738208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.738208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.345795 (E_RNA) where: Base-Base interactions energy: -305.793 where: short stacking energy: -115.655 Base-Backbone interact. energy: -0.933 local terms energy: -126.619879 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 13.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -443.374350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.374350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.780421 (E_RNA) where: Base-Base interactions energy: -338.478 where: short stacking energy: -107.856 Base-Backbone interact. energy: 2.868 local terms energy: -109.170173 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -31.489 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: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -387.292777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.292777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.680627 (E_RNA) where: Base-Base interactions energy: -306.139 where: short stacking energy: -110.703 Base-Backbone interact. energy: 1.129 local terms energy: -95.670664 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 13.388 (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: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -604.554623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.554623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.925950 (E_RNA) where: Base-Base interactions energy: -448.050 where: short stacking energy: -174.240 Base-Backbone interact. energy: -0.001 local terms energy: -156.874573 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -606.806482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.806482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.897452 (E_RNA) where: Base-Base interactions energy: -444.427 where: short stacking energy: -176.612 Base-Backbone interact. energy: -0.001 local terms energy: -162.469514 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -50.576 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: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -589.283967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.283967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.850424 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.015 local terms energy: -153.691716 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -536.048021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.048021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.574075 (E_RNA) where: Base-Base interactions energy: -392.123 where: short stacking energy: -134.946 Base-Backbone interact. energy: 0.305 local terms energy: -144.756233 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -563.433069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.433069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.733567 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.766 local terms energy: -144.329713 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -527.387076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.387076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.428719 (E_RNA) where: Base-Base interactions energy: -379.983 where: short stacking energy: -140.483 Base-Backbone interact. energy: 0.592 local terms energy: -151.038020 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -39.961 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: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -433.417366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.417366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.417381 (E_RNA) where: Base-Base interactions energy: -321.416 where: short stacking energy: -118.296 Base-Backbone interact. energy: 2.091 local terms energy: -124.092018 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 10.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -453.473176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.473176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.589253 (E_RNA) where: Base-Base interactions energy: -332.400 where: short stacking energy: -114.892 Base-Backbone interact. energy: 5.655 local terms energy: -128.844016 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -419.421737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.421737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.850265 (E_RNA) where: Base-Base interactions energy: -322.765 where: short stacking energy: -108.268 Base-Backbone interact. energy: 3.984 local terms energy: -104.069386 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -24.558 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: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -375.337980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.337980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.779349 (E_RNA) where: Base-Base interactions energy: -275.636 where: short stacking energy: -106.310 Base-Backbone interact. energy: 0.093 local terms energy: -114.235503 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 14.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -607.513920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.513920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.715167 (E_RNA) where: Base-Base interactions energy: -439.336 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.001 local terms energy: -168.378458 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -596.132152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.132152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.478786 (E_RNA) where: Base-Base interactions energy: -435.278 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.001 local terms energy: -161.200297 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -588.574475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.574475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.734127 (E_RNA) where: Base-Base interactions energy: -435.715 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.211 local terms energy: -154.070672 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -539.643454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.643454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.485242 (E_RNA) where: Base-Base interactions energy: -394.503 where: short stacking energy: -142.780 Base-Backbone interact. energy: 1.056 local terms energy: -148.038245 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 1.842 (S_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: 104 Temperature: 1.100000 Total energy: -566.420675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.420675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.911416 (E_RNA) where: Base-Base interactions energy: -413.844 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.610 local terms energy: -152.457173 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -535.297263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.297263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.647427 (E_RNA) where: Base-Base interactions energy: -408.433 where: short stacking energy: -153.025 Base-Backbone interact. energy: 3.214 local terms energy: -130.428395 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -459.394058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.394058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.078545 (E_RNA) where: Base-Base interactions energy: -341.739 where: short stacking energy: -123.765 Base-Backbone interact. energy: 2.396 local terms energy: -125.735427 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 5.684 (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: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -424.019752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.019752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.314803 (E_RNA) where: Base-Base interactions energy: -329.116 where: short stacking energy: -115.367 Base-Backbone interact. energy: 4.739 local terms energy: -100.937702 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -23.794 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: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -425.333876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.333876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.947331 (E_RNA) where: Base-Base interactions energy: -313.285 where: short stacking energy: -123.391 Base-Backbone interact. energy: 0.014 local terms energy: -119.675804 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -389.786633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.786633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.840039 (E_RNA) where: Base-Base interactions energy: -289.164 where: short stacking energy: -104.473 Base-Backbone interact. energy: -0.153 local terms energy: -113.522414 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 13.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -601.367810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.367810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.333390 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -178.857 Base-Backbone interact. energy: -0.176 local terms energy: -162.308329 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -599.475728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.475728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.900503 (E_RNA) where: Base-Base interactions energy: -435.943 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.001 local terms energy: -163.956558 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -594.457222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.457222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.915545 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.001 local terms energy: -170.320145 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -568.403152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.203227 (E_RNA) where: Base-Base interactions energy: -412.204 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.438 local terms energy: -156.967247 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -528.597817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.597817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.687576 (E_RNA) where: Base-Base interactions energy: -390.757 where: short stacking energy: -149.646 Base-Backbone interact. energy: 0.270 local terms energy: -142.420482 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -465.106413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.106413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.832141 (E_RNA) where: Base-Base interactions energy: -353.423 where: short stacking energy: -125.420 Base-Backbone interact. energy: 3.011 local terms energy: -119.419475 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -510.073240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.073240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.812990 (E_RNA) where: Base-Base interactions energy: -381.895 where: short stacking energy: -139.261 Base-Backbone interact. energy: -0.421 local terms energy: -135.497231 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 7.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -424.632542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.632542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.538260 (E_RNA) where: Base-Base interactions energy: -325.207 where: short stacking energy: -103.826 Base-Backbone interact. energy: 1.757 local terms energy: -109.088688 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 7.906 (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: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -426.672592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.672592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.063239 (E_RNA) where: Base-Base interactions energy: -323.630 where: short stacking energy: -113.068 Base-Backbone interact. energy: -0.221 local terms energy: -110.211781 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -378.741015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.741015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.391675 (E_RNA) where: Base-Base interactions energy: -281.226 where: short stacking energy: -95.190 Base-Backbone interact. energy: -0.967 local terms energy: -109.198329 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 12.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -608.198324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.198324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.332022 (E_RNA) where: Base-Base interactions energy: -445.328 where: short stacking energy: -174.993 Base-Backbone interact. energy: -0.001 local terms energy: -163.003589 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -604.017136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.017136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.180419 (E_RNA) where: Base-Base interactions energy: -439.483 where: short stacking energy: -171.726 Base-Backbone interact. energy: -0.004 local terms energy: -164.694002 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -592.283211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.283211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.581868 (E_RNA) where: Base-Base interactions energy: -432.655 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.000 local terms energy: -159.926699 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -566.038449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.038449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.350865 (E_RNA) where: Base-Base interactions energy: -417.146 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.425 local terms energy: -148.969009 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -540.240934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.240934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.568401 (E_RNA) where: Base-Base interactions energy: -395.386 where: short stacking energy: -147.620 Base-Backbone interact. energy: 0.323 local terms energy: -147.038645 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -459.865069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.865069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.256157 (E_RNA) where: Base-Base interactions energy: -342.607 where: short stacking energy: -117.667 Base-Backbone interact. energy: -0.392 local terms energy: -122.256734 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 5.391 (S_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: 106 Temperature: 1.200000 Total energy: -516.258245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.258245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.304480 (E_RNA) where: Base-Base interactions energy: -381.106 where: short stacking energy: -142.918 Base-Backbone interact. energy: 0.556 local terms energy: -141.754674 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 6.046 (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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -418.090451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.090451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.603917 (E_RNA) where: Base-Base interactions energy: -320.241 where: short stacking energy: -107.234 Base-Backbone interact. energy: -0.872 local terms energy: -103.490425 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -380.921099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.921099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.347129 (E_RNA) where: Base-Base interactions energy: -276.038 where: short stacking energy: -107.837 Base-Backbone interact. energy: 3.472 local terms energy: -116.780748 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -395.010546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.010546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.191701 (E_RNA) where: Base-Base interactions energy: -293.793 where: short stacking energy: -101.265 Base-Backbone interact. energy: -1.237 local terms energy: -106.161908 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -605.887460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.887460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.927309 (E_RNA) where: Base-Base interactions energy: -439.438 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.578 local terms energy: -165.911473 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -599.628958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.628958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.826406 (E_RNA) where: Base-Base interactions energy: -440.904 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.003 local terms energy: -158.919731 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -587.318743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.318743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.623455 (E_RNA) where: Base-Base interactions energy: -426.738 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.001 local terms energy: -160.884870 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -49.375 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: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -569.868898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.868898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.735791 (E_RNA) where: Base-Base interactions energy: -425.305 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.325 local terms energy: -145.105736 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -45.183 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: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -528.346206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.346206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.782549 (E_RNA) where: Base-Base interactions energy: -393.762 where: short stacking energy: -147.243 Base-Backbone interact. energy: 0.167 local terms energy: -137.758551 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -536.947640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.947640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.784593 (E_RNA) where: Base-Base interactions energy: -392.108 where: short stacking energy: -144.784 Base-Backbone interact. energy: -0.394 local terms energy: -145.282688 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -38.869 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: 107 Temperature: 1.200000 Total energy: -455.968567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.968567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.046128 (E_RNA) where: Base-Base interactions energy: -340.402 where: short stacking energy: -120.142 Base-Backbone interact. energy: 0.009 local terms energy: -119.652488 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -396.814070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.814070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.578974 (E_RNA) where: Base-Base interactions energy: -297.670 where: short stacking energy: -110.969 Base-Backbone interact. energy: 0.414 local terms energy: -108.322601 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 8.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -438.007349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.007349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.250161 (E_RNA) where: Base-Base interactions energy: -325.723 where: short stacking energy: -116.439 Base-Backbone interact. energy: 2.404 local terms energy: -118.931201 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -370.871792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.871792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.848683 (E_RNA) where: Base-Base interactions energy: -285.862 where: short stacking energy: -95.642 Base-Backbone interact. energy: -1.784 local terms energy: -105.158279 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: 20.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -605.405668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.405668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.651231 (E_RNA) where: Base-Base interactions energy: -444.360 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.125 local terms energy: -161.166143 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -600.824499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.824499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.572199 (E_RNA) where: Base-Base interactions energy: -433.112 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.232 local terms energy: -168.227358 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -589.094140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.094140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.328833 (E_RNA) where: Base-Base interactions energy: -429.609 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.122 local terms energy: -161.526441 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -563.006725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.006725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.226880 (E_RNA) where: Base-Base interactions energy: -420.674 where: short stacking energy: -154.368 Base-Backbone interact. energy: 0.219 local terms energy: -143.023785 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -531.939070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.939070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.384409 (E_RNA) where: Base-Base interactions energy: -404.147 where: short stacking energy: -146.229 Base-Backbone interact. energy: 0.290 local terms energy: -134.527359 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -532.829879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.829879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.901369 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -148.519 Base-Backbone interact. energy: -0.223 local terms energy: -131.205098 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -39.002 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: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -408.923085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.923085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.260503 (E_RNA) where: Base-Base interactions energy: -301.748 where: short stacking energy: -109.415 Base-Backbone interact. energy: -1.142 local terms energy: -116.370481 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 10.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -444.309654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.309654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.533497 (E_RNA) where: Base-Base interactions energy: -333.269 where: short stacking energy: -120.324 Base-Backbone interact. energy: 0.634 local terms energy: -118.898415 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 7.224 (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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -431.422792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.422792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.056426 (E_RNA) where: Base-Base interactions energy: -325.136 where: short stacking energy: -104.625 Base-Backbone interact. energy: 1.719 local terms energy: -111.639783 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -26.742 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: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -344.525748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.525748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.972108 (E_RNA) where: Base-Base interactions energy: -262.479 where: short stacking energy: -93.291 Base-Backbone interact. energy: 0.233 local terms energy: -97.191814 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 14.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -611.199771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.199771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.312651 (E_RNA) where: Base-Base interactions energy: -448.676 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.001 local terms energy: -162.635603 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -589.084573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.084573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.404650 (E_RNA) where: Base-Base interactions energy: -440.374 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.010 local terms energy: -149.021485 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -591.902479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.902479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195554 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.577 local terms energy: -158.877810 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -558.980410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.980410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.124687 (E_RNA) where: Base-Base interactions energy: -412.553 where: short stacking energy: -151.993 Base-Backbone interact. energy: -0.543 local terms energy: -146.029302 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -518.139359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.139359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.167680 (E_RNA) where: Base-Base interactions energy: -384.922 where: short stacking energy: -141.339 Base-Backbone interact. energy: 0.833 local terms energy: -138.078275 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -533.069138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.069138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.200200 (E_RNA) where: Base-Base interactions energy: -400.575 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.698 local terms energy: -134.153648 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -436.257858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.257858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.776654 (E_RNA) where: Base-Base interactions energy: -328.239 where: short stacking energy: -117.609 Base-Backbone interact. energy: 4.224 local terms energy: -116.761784 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -441.491504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.491504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.164867 (E_RNA) where: Base-Base interactions energy: -338.388 where: short stacking energy: -119.286 Base-Backbone interact. energy: -0.136 local terms energy: -108.640394 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 5.673 (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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -418.924763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.924763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.476385 (E_RNA) where: Base-Base interactions energy: -313.516 where: short stacking energy: -98.666 Base-Backbone interact. energy: 2.960 local terms energy: -111.920355 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -370.238600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.238600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.061903 (E_RNA) where: Base-Base interactions energy: -272.678 where: short stacking energy: -96.958 Base-Backbone interact. energy: -0.688 local terms energy: -113.696170 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 16.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -614.773561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.773561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.167331 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -174.920 Base-Backbone interact. energy: -0.003 local terms energy: -173.824831 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -588.291096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.291096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.351175 (E_RNA) where: Base-Base interactions energy: -431.057 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.001 local terms energy: -157.292889 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -593.088180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.088180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.265699 (E_RNA) where: Base-Base interactions energy: -435.069 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.004 local terms energy: -158.193194 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -575.124187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.124187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.231488 (E_RNA) where: Base-Base interactions energy: -421.864 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.283 local terms energy: -153.213603 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -544.206448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.206448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.888447 (E_RNA) where: Base-Base interactions energy: -402.776 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.856 local terms energy: -144.817662 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -539.606101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.606101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.396953 (E_RNA) where: Base-Base interactions energy: -393.781 where: short stacking energy: -147.091 Base-Backbone interact. energy: 1.868 local terms energy: -148.483390 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -40.673 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: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -450.052098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.052098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.547243 (E_RNA) where: Base-Base interactions energy: -338.502 where: short stacking energy: -117.232 Base-Backbone interact. energy: 3.660 local terms energy: -118.705394 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -426.084228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.084228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.559972 (E_RNA) where: Base-Base interactions energy: -318.725 where: short stacking energy: -107.797 Base-Backbone interact. energy: -0.512 local terms energy: -116.322961 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 9.476 (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: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -406.175288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.175288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.530477 (E_RNA) where: Base-Base interactions energy: -304.871 where: short stacking energy: -103.146 Base-Backbone interact. energy: -0.648 local terms energy: -113.012368 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 12.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -405.179440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.179440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.121957 (E_RNA) where: Base-Base interactions energy: -297.067 where: short stacking energy: -106.766 Base-Backbone interact. energy: -0.477 local terms energy: -113.577709 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -605.825185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.825185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.047344 (E_RNA) where: Base-Base interactions energy: -441.688 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.044 local terms energy: -164.655849 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -603.169664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.169664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.651114 (E_RNA) where: Base-Base interactions energy: -434.874 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.001 local terms energy: -168.775676 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -586.415623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.415623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.446640 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.002 local terms energy: -153.677153 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -568.238419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.238419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.449400 (E_RNA) where: Base-Base interactions energy: -415.920 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.230 local terms energy: -152.387054 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -538.042610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.042610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.072087 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -145.298 Base-Backbone interact. energy: 0.117 local terms energy: -140.006382 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -549.155733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.155733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.739701 (E_RNA) where: Base-Base interactions energy: -417.746 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.182 local terms energy: -131.811704 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -441.008238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.008238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.596251 (E_RNA) where: Base-Base interactions energy: -327.338 where: short stacking energy: -111.167 Base-Backbone interact. energy: 4.917 local terms energy: -121.175306 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -25.670 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: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -412.165166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.165166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.470474 (E_RNA) where: Base-Base interactions energy: -311.936 where: short stacking energy: -121.116 Base-Backbone interact. energy: -0.580 local terms energy: -112.954585 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 13.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -381.864794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.864794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.957195 (E_RNA) where: Base-Base interactions energy: -282.213 where: short stacking energy: -105.364 Base-Backbone interact. energy: 5.400 local terms energy: -118.144465 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 13.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -402.238580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.238580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.020072 (E_RNA) where: Base-Base interactions energy: -299.123 where: short stacking energy: -100.266 Base-Backbone interact. energy: -1.635 local terms energy: -111.261956 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 9.781 (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: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -607.481763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.481763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.666539 (E_RNA) where: Base-Base interactions energy: -436.569 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.002 local terms energy: -171.095317 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -49.827 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: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -599.651146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.651146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.093184 (E_RNA) where: Base-Base interactions energy: -440.162 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.031 local terms energy: -159.900054 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -585.272642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.272642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.909362 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.002 local terms energy: -161.284717 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -47.337 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: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -563.971468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.971468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.224212 (E_RNA) where: Base-Base interactions energy: -414.368 where: short stacking energy: -152.793 Base-Backbone interact. energy: -0.731 local terms energy: -149.125065 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -545.883255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.883255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.794130 (E_RNA) where: Base-Base interactions energy: -401.039 where: short stacking energy: -146.448 Base-Backbone interact. energy: 2.733 local terms energy: -148.488687 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -40.497 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: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -528.620760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.620760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.637517 (E_RNA) where: Base-Base interactions energy: -386.923 where: short stacking energy: -139.723 Base-Backbone interact. energy: -0.123 local terms energy: -142.775756 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -447.643410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.643410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.968457 (E_RNA) where: Base-Base interactions energy: -335.573 where: short stacking energy: -121.442 Base-Backbone interact. energy: 2.194 local terms energy: -119.589202 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 5.325 (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: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -434.022043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.022043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.877160 (E_RNA) where: Base-Base interactions energy: -323.664 where: short stacking energy: -132.689 Base-Backbone interact. energy: -1.669 local terms energy: -123.544318 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 14.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -420.540537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.540537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.112676 (E_RNA) where: Base-Base interactions energy: -311.571 where: short stacking energy: -110.077 Base-Backbone interact. energy: 1.183 local terms energy: -115.724728 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -394.606347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.606347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.672200 (E_RNA) where: Base-Base interactions energy: -293.226 where: short stacking energy: -97.028 Base-Backbone interact. energy: -1.111 local terms energy: -115.335268 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 15.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -606.067972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.067972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.115285 (E_RNA) where: Base-Base interactions energy: -446.513 where: short stacking energy: -175.301 Base-Backbone interact. energy: -0.042 local terms energy: -159.560231 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -597.802359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.802359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.144013 (E_RNA) where: Base-Base interactions energy: -441.208 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.001 local terms energy: -156.935354 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -590.791953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.791953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.143007 (E_RNA) where: Base-Base interactions energy: -437.955 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.004 local terms energy: -153.183335 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -564.670709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.670709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.841964 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.417 local terms energy: -140.576935 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -550.054989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.054989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.256514 (E_RNA) where: Base-Base interactions energy: -401.184 where: short stacking energy: -146.658 Base-Backbone interact. energy: 1.626 local terms energy: -152.698580 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -527.028937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.028937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.857679 (E_RNA) where: Base-Base interactions energy: -396.173 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.617 local terms energy: -133.191668 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -445.914026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.914026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.656919 (E_RNA) where: Base-Base interactions energy: -329.188 where: short stacking energy: -119.658 Base-Backbone interact. energy: 2.608 local terms energy: -123.076836 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -29.472 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: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -411.128243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.128243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.017648 (E_RNA) where: Base-Base interactions energy: -304.852 where: short stacking energy: -110.333 Base-Backbone interact. energy: 2.360 local terms energy: -120.525927 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 11.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -418.788667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.788667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.720457 (E_RNA) where: Base-Base interactions energy: -308.303 where: short stacking energy: -103.326 Base-Backbone interact. energy: -0.519 local terms energy: -114.898751 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -396.636569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.636569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.342338 (E_RNA) where: Base-Base interactions energy: -299.917 where: short stacking energy: -107.931 Base-Backbone interact. energy: -0.738 local terms energy: -108.687134 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 12.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -601.561147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.561147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.945338 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.000 local terms energy: -162.725428 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -597.299107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.299107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.348620 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.000 local terms energy: -157.388142 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -576.871959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.871959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.290130 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.066 local terms energy: -147.422950 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -585.187612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.187612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.384073 (E_RNA) where: Base-Base interactions energy: -428.982 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.002 local terms energy: -156.399482 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -544.812992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.812992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.135771 (E_RNA) where: Base-Base interactions energy: -404.839 where: short stacking energy: -149.295 Base-Backbone interact. energy: 0.523 local terms energy: -143.308566 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -544.445800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.445800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.379744 (E_RNA) where: Base-Base interactions energy: -400.979 where: short stacking energy: -155.130 Base-Backbone interact. energy: 1.813 local terms energy: -146.213923 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -43.200 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: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -456.855607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.855607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.271743 (E_RNA) where: Base-Base interactions energy: -338.757 where: short stacking energy: -117.653 Base-Backbone interact. energy: 0.410 local terms energy: -127.924440 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 9.416 (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: 114 Temperature: 1.250000 Total energy: -428.114709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.114709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.018690 (E_RNA) where: Base-Base interactions energy: -323.830 where: short stacking energy: -108.178 Base-Backbone interact. energy: 0.890 local terms energy: -115.078679 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -418.970934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.970934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.662588 (E_RNA) where: Base-Base interactions energy: -317.191 where: short stacking energy: -108.919 Base-Backbone interact. energy: 0.244 local terms energy: -112.716373 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 10.692 (S_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: 114 Temperature: 1.350000 Total energy: -414.559912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.559912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.544261 (E_RNA) where: Base-Base interactions energy: -314.551 where: short stacking energy: -105.436 Base-Backbone interact. energy: 0.482 local terms energy: -104.475125 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -26.880 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: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -600.833882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.833882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.016194 (E_RNA) where: Base-Base interactions energy: -436.796 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.002 local terms energy: -164.218660 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -594.609285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.609285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.124190 (E_RNA) where: Base-Base interactions energy: -430.232 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.065 local terms energy: -165.261235 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -591.762991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.762991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.527593 (E_RNA) where: Base-Base interactions energy: -435.134 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.290 local terms energy: -157.103291 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -48.082 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -587.113071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.113071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.353888 (E_RNA) where: Base-Base interactions energy: -427.301 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.124 local terms energy: -159.929272 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -51.910 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: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -540.578537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.578537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.578405 (E_RNA) where: Base-Base interactions energy: -397.913 where: short stacking energy: -146.029 Base-Backbone interact. energy: 0.242 local terms energy: -144.595719 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -525.595427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.595427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.722698 (E_RNA) where: Base-Base interactions energy: -399.818 where: short stacking energy: -148.888 Base-Backbone interact. energy: 3.600 local terms energy: -130.505582 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -37.371 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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -467.784114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.784114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.875608 (E_RNA) where: Base-Base interactions energy: -349.538 where: short stacking energy: -129.853 Base-Backbone interact. energy: 0.367 local terms energy: -133.703912 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 15.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -454.191991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.191991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.127520 (E_RNA) where: Base-Base interactions energy: -350.562 where: short stacking energy: -132.700 Base-Backbone interact. energy: -0.786 local terms energy: -111.779459 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 8.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -418.000018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.000018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.293761 (E_RNA) where: Base-Base interactions energy: -318.542 where: short stacking energy: -110.535 Base-Backbone interact. energy: 3.650 local terms energy: -109.401988 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 6.294 (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: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -430.054789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.054789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.228176 (E_RNA) where: Base-Base interactions energy: -314.664 where: short stacking energy: -107.031 Base-Backbone interact. energy: -1.114 local terms energy: -117.450487 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -29.142 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: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -601.211659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.253536 (E_RNA) where: Base-Base interactions energy: -445.153 where: short stacking energy: -173.735 Base-Backbone interact. energy: -0.003 local terms energy: -156.101159 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -579.527398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.527398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.666251 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -156.660 Base-Backbone interact. energy: -0.358 local terms energy: -156.354474 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -594.086213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.086213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.483810 (E_RNA) where: Base-Base interactions energy: -439.054 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.002 local terms energy: -155.427621 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -48.774 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: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -591.363462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.363462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.490191 (E_RNA) where: Base-Base interactions energy: -442.245 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.001 local terms energy: -149.243670 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -542.627724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.627724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.569401 (E_RNA) where: Base-Base interactions energy: -401.333 where: short stacking energy: -146.985 Base-Backbone interact. energy: -0.822 local terms energy: -141.415109 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -40.289 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: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -533.383112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.383112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.206709 (E_RNA) where: Base-Base interactions energy: -398.411 where: short stacking energy: -140.592 Base-Backbone interact. energy: 1.570 local terms energy: -138.365890 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 1.824 (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: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -456.407803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.407803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.953678 (E_RNA) where: Base-Base interactions energy: -342.312 where: short stacking energy: -121.570 Base-Backbone interact. energy: 0.639 local terms energy: -123.280594 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 8.546 (S_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: 116 Temperature: 1.250000 Total energy: -451.777092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.777092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.269913 (E_RNA) where: Base-Base interactions energy: -330.772 where: short stacking energy: -126.813 Base-Backbone interact. energy: 0.706 local terms energy: -133.204071 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 11.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -413.582791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.582791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.732174 (E_RNA) where: Base-Base interactions energy: -310.989 where: short stacking energy: -109.706 Base-Backbone interact. energy: 4.858 local terms energy: -111.601260 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -24.592 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: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -429.469802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.469802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.028984 (E_RNA) where: Base-Base interactions energy: -319.226 where: short stacking energy: -105.528 Base-Backbone interact. energy: 0.814 local terms energy: -116.617541 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -604.064431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.064431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.166367 (E_RNA) where: Base-Base interactions energy: -441.446 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.284 local terms energy: -163.492696 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -599.761815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.761815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.181466 (E_RNA) where: Base-Base interactions energy: -437.631 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.005 local terms energy: -162.544544 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -575.928641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.928641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.106956 (E_RNA) where: Base-Base interactions energy: -429.956 where: short stacking energy: -162.182 Base-Backbone interact. energy: -0.272 local terms energy: -145.879395 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -586.790140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.790140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.125832 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.888 local terms energy: -156.807169 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -48.929 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: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -541.576172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.576172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.121231 (E_RNA) where: Base-Base interactions energy: -397.125 where: short stacking energy: -141.761 Base-Backbone interact. energy: 0.063 local terms energy: -145.059441 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -38.043 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: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -548.703393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.703393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.910536 (E_RNA) where: Base-Base interactions energy: -403.617 where: short stacking energy: -149.126 Base-Backbone interact. energy: 0.202 local terms energy: -146.495075 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -455.976229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.976229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.869695 (E_RNA) where: Base-Base interactions energy: -337.104 where: short stacking energy: -110.889 Base-Backbone interact. energy: -0.225 local terms energy: -126.540700 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 7.893 (S_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: 117 Temperature: 1.250000 Total energy: -458.510575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.510575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.458411 (E_RNA) where: Base-Base interactions energy: -344.068 where: short stacking energy: -123.477 Base-Backbone interact. energy: -0.556 local terms energy: -128.833721 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 14.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -396.807905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.807905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.616096 (E_RNA) where: Base-Base interactions energy: -298.466 where: short stacking energy: -97.081 Base-Backbone interact. energy: 7.553 local terms energy: -114.702456 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -414.530588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.530588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.762079 (E_RNA) where: Base-Base interactions energy: -307.503 where: short stacking energy: -110.638 Base-Backbone interact. energy: -0.290 local terms energy: -111.968751 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -602.005794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.005794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.462948 (E_RNA) where: Base-Base interactions energy: -436.789 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.002 local terms energy: -165.672145 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -601.541452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.541452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.623983 (E_RNA) where: Base-Base interactions energy: -446.048 where: short stacking energy: -173.228 Base-Backbone interact. energy: -0.006 local terms energy: -155.569056 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -593.462293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.462293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.682647 (E_RNA) where: Base-Base interactions energy: -436.370 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.042 local terms energy: -157.270292 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -576.328525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.328525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.924204 (E_RNA) where: Base-Base interactions energy: -418.960 where: short stacking energy: -155.451 Base-Backbone interact. energy: -0.998 local terms energy: -157.114058 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -544.067021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.067021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.488331 (E_RNA) where: Base-Base interactions energy: -407.150 where: short stacking energy: -149.977 Base-Backbone interact. energy: 0.494 local terms energy: -137.831617 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -526.680332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.680332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.434317 (E_RNA) where: Base-Base interactions energy: -392.454 where: short stacking energy: -143.508 Base-Backbone interact. energy: 0.278 local terms energy: -137.258276 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -38.066 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: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -454.052735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.052735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.072712 (E_RNA) where: Base-Base interactions energy: -349.040 where: short stacking energy: -128.358 Base-Backbone interact. energy: 5.361 local terms energy: -122.393828 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 12.020 (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: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -424.721887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.721887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.714825 (E_RNA) where: Base-Base interactions energy: -331.431 where: short stacking energy: -120.162 Base-Backbone interact. energy: 3.094 local terms energy: -106.378320 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 9.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -414.283407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.283407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.246719 (E_RNA) where: Base-Base interactions energy: -299.484 where: short stacking energy: -106.209 Base-Backbone interact. energy: 1.149 local terms energy: -120.911974 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -24.914 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: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -370.388743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.388743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.008790 (E_RNA) where: Base-Base interactions energy: -283.312 where: short stacking energy: -99.499 Base-Backbone interact. energy: 0.608 local terms energy: -100.304268 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 12.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -605.973606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.973606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.155918 (E_RNA) where: Base-Base interactions energy: -446.743 where: short stacking energy: -178.473 Base-Backbone interact. energy: -0.001 local terms energy: -159.412189 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -595.075642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.075642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.335451 (E_RNA) where: Base-Base interactions energy: -436.352 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.000 local terms energy: -158.982582 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -596.126026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.126026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.322546 (E_RNA) where: Base-Base interactions energy: -439.206 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.015 local terms energy: -157.102096 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -573.888796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.888796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.720506 (E_RNA) where: Base-Base interactions energy: -425.111 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.878 local terms energy: -149.096172 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -540.060669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.060669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.600940 (E_RNA) where: Base-Base interactions energy: -405.568 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.229 local terms energy: -134.804416 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -529.763857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.763857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.776526 (E_RNA) where: Base-Base interactions energy: -400.165 where: short stacking energy: -144.971 Base-Backbone interact. energy: 2.218 local terms energy: -133.276054 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -459.786155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.786155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.105313 (E_RNA) where: Base-Base interactions energy: -339.267 where: short stacking energy: -124.697 Base-Backbone interact. energy: -3.060 local terms energy: -127.778269 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 10.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -437.546139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.546139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.278696 (E_RNA) where: Base-Base interactions energy: -326.789 where: short stacking energy: -107.143 Base-Backbone interact. energy: 0.200 local terms energy: -116.690273 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 5.733 (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: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -404.101189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.101189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.702576 (E_RNA) where: Base-Base interactions energy: -316.050 where: short stacking energy: -118.643 Base-Backbone interact. energy: 0.382 local terms energy: -96.034621 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -413.116042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.116042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.793441 (E_RNA) where: Base-Base interactions energy: -310.108 where: short stacking energy: -108.717 Base-Backbone interact. energy: 0.745 local terms energy: -111.431282 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -609.572581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.572581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.834503 (E_RNA) where: Base-Base interactions energy: -445.579 where: short stacking energy: -176.201 Base-Backbone interact. energy: -0.000 local terms energy: -164.255341 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -615.354439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.354439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.998357 (E_RNA) where: Base-Base interactions energy: -448.800 where: short stacking energy: -171.665 Base-Backbone interact. energy: -0.631 local terms energy: -166.567707 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -591.637151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.637151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.008411 (E_RNA) where: Base-Base interactions energy: -438.171 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.001 local terms energy: -153.836379 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -45.749 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: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -565.796606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.796606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.162765 (E_RNA) where: Base-Base interactions energy: -417.149 where: short stacking energy: -156.684 Base-Backbone interact. energy: -0.707 local terms energy: -148.306865 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -527.462930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.462930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.277196 (E_RNA) where: Base-Base interactions energy: -387.532 where: short stacking energy: -144.314 Base-Backbone interact. energy: 0.120 local terms energy: -144.864737 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -533.107722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.107722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.604709 (E_RNA) where: Base-Base interactions energy: -392.116 where: short stacking energy: -143.207 Base-Backbone interact. energy: 1.143 local terms energy: -142.631335 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -439.952614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.952614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.722644 (E_RNA) where: Base-Base interactions energy: -327.882 where: short stacking energy: -114.760 Base-Backbone interact. energy: -1.492 local terms energy: -117.348183 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -432.163900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.163900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.004044 (E_RNA) where: Base-Base interactions energy: -326.040 where: short stacking energy: -115.912 Base-Backbone interact. energy: -0.422 local terms energy: -110.541737 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -26.904 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -409.047562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.047562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.861503 (E_RNA) where: Base-Base interactions energy: -316.640 where: short stacking energy: -116.946 Base-Backbone interact. energy: 0.002 local terms energy: -106.223508 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -7.593 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 13.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -384.852066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.852066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.659950 (E_RNA) where: Base-Base interactions energy: -312.631 where: short stacking energy: -106.817 Base-Backbone interact. energy: 4.951 local terms energy: -85.979504 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -605.942209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.942209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.131053 (E_RNA) where: Base-Base interactions energy: -437.306 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.000 local terms energy: -168.824281 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -616.358621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.358621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.704417 (E_RNA) where: Base-Base interactions energy: -449.193 where: short stacking energy: -175.813 Base-Backbone interact. energy: -0.010 local terms energy: -168.557754 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -595.071212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.071212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.438339 (E_RNA) where: Base-Base interactions energy: -435.957 where: short stacking energy: -170.743 Base-Backbone interact. energy: -0.289 local terms energy: -159.192111 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -49.277 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: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -539.608547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.608547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.347456 (E_RNA) where: Base-Base interactions energy: -395.899 where: short stacking energy: -148.326 Base-Backbone interact. energy: 1.916 local terms energy: -148.954005 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -567.404841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.404841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.108415 (E_RNA) where: Base-Base interactions energy: -419.534 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.277 local terms energy: -148.296702 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -521.478336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.478336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.168450 (E_RNA) where: Base-Base interactions energy: -389.637 where: short stacking energy: -139.655 Base-Backbone interact. energy: -1.633 local terms energy: -130.898475 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -38.287 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: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -457.330852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.330852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.177761 (E_RNA) where: Base-Base interactions energy: -343.623 where: short stacking energy: -133.458 Base-Backbone interact. energy: -1.191 local terms energy: -125.364007 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 12.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -441.664111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.664111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.697450 (E_RNA) where: Base-Base interactions energy: -333.123 where: short stacking energy: -118.827 Base-Backbone interact. energy: 1.219 local terms energy: -113.792910 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -421.428184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.428184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.255695 (E_RNA) where: Base-Base interactions energy: -318.115 where: short stacking energy: -122.917 Base-Backbone interact. energy: 1.442 local terms energy: -115.913274 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 10.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -379.916195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.916195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.449986 (E_RNA) where: Base-Base interactions energy: -287.060 where: short stacking energy: -99.172 Base-Backbone interact. energy: 3.766 local terms energy: -108.155525 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 11.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -616.332842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.332842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.689484 (E_RNA) where: Base-Base interactions energy: -450.266 where: short stacking energy: -172.622 Base-Backbone interact. energy: -0.001 local terms energy: -166.423158 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -596.152002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.152002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.554860 (E_RNA) where: Base-Base interactions energy: -426.974 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.001 local terms energy: -173.671170 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -552.279150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.279150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.117544 (E_RNA) where: Base-Base interactions energy: -403.369 where: short stacking energy: -146.964 Base-Backbone interact. energy: -0.132 local terms energy: -151.372010 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -587.110823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.110823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.384264 (E_RNA) where: Base-Base interactions energy: -427.558 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.157 local terms energy: -159.669219 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -558.782418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.782418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.452357 (E_RNA) where: Base-Base interactions energy: -413.422 where: short stacking energy: -150.805 Base-Backbone interact. energy: -0.286 local terms energy: -145.744621 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -528.923123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.923123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.697185 (E_RNA) where: Base-Base interactions energy: -390.518 where: short stacking energy: -144.930 Base-Backbone interact. energy: 1.957 local terms energy: -141.135884 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -40.583 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: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -452.810291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.810291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.909635 (E_RNA) where: Base-Base interactions energy: -343.141 where: short stacking energy: -113.816 Base-Backbone interact. energy: 0.253 local terms energy: -119.021674 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 9.099 (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: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -439.334070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.334070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.648702 (E_RNA) where: Base-Base interactions energy: -337.085 where: short stacking energy: -114.120 Base-Backbone interact. energy: 6.861 local terms energy: -112.424281 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -397.020628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.020628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.387196 (E_RNA) where: Base-Base interactions energy: -291.541 where: short stacking energy: -95.841 Base-Backbone interact. energy: -0.345 local terms energy: -111.501721 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 6.367 (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: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -401.677008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.677008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.264017 (E_RNA) where: Base-Base interactions energy: -307.035 where: short stacking energy: -107.823 Base-Backbone interact. energy: -0.658 local terms energy: -104.707726 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 10.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -610.367224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.367224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.762718 (E_RNA) where: Base-Base interactions energy: -442.139 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.002 local terms energy: -168.621225 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -596.235756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.235756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.564607 (E_RNA) where: Base-Base interactions energy: -436.301 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.575 local terms energy: -160.122130 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -564.345741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.345741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.803775 (E_RNA) where: Base-Base interactions energy: -418.826 where: short stacking energy: -145.321 Base-Backbone interact. energy: 0.480 local terms energy: -146.457547 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -587.067881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.067881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.462269 (E_RNA) where: Base-Base interactions energy: -425.693 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.002 local terms energy: -161.766689 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -560.024194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.024194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.038076 (E_RNA) where: Base-Base interactions energy: -414.910 where: short stacking energy: -156.881 Base-Backbone interact. energy: -0.476 local terms energy: -145.652699 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -545.191099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.191099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.047908 (E_RNA) where: Base-Base interactions energy: -397.543 where: short stacking energy: -142.041 Base-Backbone interact. energy: 2.236 local terms energy: -150.740060 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -41.897 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: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -431.080292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.080292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.328016 (E_RNA) where: Base-Base interactions energy: -327.355 where: short stacking energy: -126.687 Base-Backbone interact. energy: -0.522 local terms energy: -115.450967 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 12.248 (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: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -436.702762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.702762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.629229 (E_RNA) where: Base-Base interactions energy: -333.281 where: short stacking energy: -108.642 Base-Backbone interact. energy: 0.375 local terms energy: -105.723209 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 1.926 (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: 123 Temperature: 1.300000 Total energy: -405.282883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.282883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.560520 (E_RNA) where: Base-Base interactions energy: -315.743 where: short stacking energy: -112.797 Base-Backbone interact. energy: 2.722 local terms energy: -101.538912 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 9.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -408.725167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.725167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.713022 (E_RNA) where: Base-Base interactions energy: -314.530 where: short stacking energy: -102.342 Base-Backbone interact. energy: -0.839 local terms energy: -103.343175 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 9.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -610.578581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.578581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.897953 (E_RNA) where: Base-Base interactions energy: -442.116 where: short stacking energy: -173.685 Base-Backbone interact. energy: -0.000 local terms energy: -168.781483 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -602.249298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.249298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.544472 (E_RNA) where: Base-Base interactions energy: -442.696 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.011 local terms energy: -159.837589 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.350 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: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -595.671840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.671840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.897936 (E_RNA) where: Base-Base interactions energy: -434.320 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.048 local terms energy: -161.529713 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.275 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: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -547.583485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.583485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.040912 (E_RNA) where: Base-Base interactions energy: -412.721 where: short stacking energy: -146.365 Base-Backbone interact. energy: -0.738 local terms energy: -134.582504 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -576.821177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.821177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.017436 (E_RNA) where: Base-Base interactions energy: -419.015 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.567 local terms energy: -157.434776 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -45.059 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: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -528.905211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.905211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.930958 (E_RNA) where: Base-Base interactions energy: -393.775 where: short stacking energy: -142.538 Base-Backbone interact. energy: 2.378 local terms energy: -139.533690 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -41.391 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: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -443.240358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.240358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.064643 (E_RNA) where: Base-Base interactions energy: -328.948 where: short stacking energy: -116.648 Base-Backbone interact. energy: 0.139 local terms energy: -118.255323 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 3.824 (S_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: 124 Temperature: 1.250000 Total energy: -418.542453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.542453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.785181 (E_RNA) where: Base-Base interactions energy: -327.260 where: short stacking energy: -111.700 Base-Backbone interact. energy: 0.102 local terms energy: -100.199660 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -22.846 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -443.290390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.290390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.237040 (E_RNA) where: Base-Base interactions energy: -330.259 where: short stacking energy: -109.355 Base-Backbone interact. energy: -0.807 local terms energy: -122.763031 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 9.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -396.796033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.796033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.483673 (E_RNA) where: Base-Base interactions energy: -302.903 where: short stacking energy: -103.302 Base-Backbone interact. energy: -0.707 local terms energy: -100.873354 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -601.967020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.967020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.212222 (E_RNA) where: Base-Base interactions energy: -435.987 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.212 local terms energy: -166.013140 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -603.790098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.790098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.060402 (E_RNA) where: Base-Base interactions energy: -438.997 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.001 local terms energy: -165.062445 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -589.415069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.415069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.677511 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.042 local terms energy: -155.792523 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -555.442810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.442810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.715745 (E_RNA) where: Base-Base interactions energy: -412.517 where: short stacking energy: -155.640 Base-Backbone interact. energy: 0.260 local terms energy: -144.458183 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -42.460 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: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -553.657711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.657711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.247718 (E_RNA) where: Base-Base interactions energy: -411.019 where: short stacking energy: -149.311 Base-Backbone interact. energy: -0.057 local terms energy: -143.249897 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -530.289973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.289973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.351950 (E_RNA) where: Base-Base interactions energy: -397.550 where: short stacking energy: -145.495 Base-Backbone interact. energy: -0.251 local terms energy: -134.551087 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -452.645328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.645328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.985504 (E_RNA) where: Base-Base interactions energy: -333.227 where: short stacking energy: -122.743 Base-Backbone interact. energy: -0.508 local terms energy: -123.251408 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -25.544 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: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -435.209514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.209514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.696512 (E_RNA) where: Base-Base interactions energy: -318.585 where: short stacking energy: -102.999 Base-Backbone interact. energy: -0.066 local terms energy: -126.045931 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 9.487 (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: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -415.934888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.934888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.841824 (E_RNA) where: Base-Base interactions energy: -314.842 where: short stacking energy: -107.045 Base-Backbone interact. energy: -0.591 local terms energy: -113.408848 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 12.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -404.858164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.858164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.830642 (E_RNA) where: Base-Base interactions energy: -315.255 where: short stacking energy: -106.497 Base-Backbone interact. energy: -1.330 local terms energy: -98.245919 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -610.347727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.347727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.481219 (E_RNA) where: Base-Base interactions energy: -439.391 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.001 local terms energy: -171.089485 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -599.834720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.834720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.005885 (E_RNA) where: Base-Base interactions energy: -437.796 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.336 local terms energy: -161.873126 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -589.799351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.799351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.600799 (E_RNA) where: Base-Base interactions energy: -438.741 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.167 local terms energy: -151.693540 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -541.901785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.901785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.884052 (E_RNA) where: Base-Base interactions energy: -395.085 where: short stacking energy: -142.916 Base-Backbone interact. energy: 0.101 local terms energy: -148.063264 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -568.268056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.268056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.524846 (E_RNA) where: Base-Base interactions energy: -425.447 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.832 local terms energy: -142.245797 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -518.441202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.441202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.398519 (E_RNA) where: Base-Base interactions energy: -389.189 where: short stacking energy: -148.456 Base-Backbone interact. energy: -1.660 local terms energy: -131.548884 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -39.894 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: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -462.924180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.924180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.037961 (E_RNA) where: Base-Base interactions energy: -336.538 where: short stacking energy: -111.598 Base-Backbone interact. energy: -0.305 local terms energy: -127.194828 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -25.681 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: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -430.868681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.868681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.591791 (E_RNA) where: Base-Base interactions energy: -322.836 where: short stacking energy: -117.109 Base-Backbone interact. energy: 0.022 local terms energy: -119.347978 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.571 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -413.122319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.122319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.671750 (E_RNA) where: Base-Base interactions energy: -307.367 where: short stacking energy: -115.282 Base-Backbone interact. energy: 0.140 local terms energy: -113.445473 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -404.441863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.441863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.056958 (E_RNA) where: Base-Base interactions energy: -314.201 where: short stacking energy: -111.340 Base-Backbone interact. energy: 2.305 local terms energy: -105.160684 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 12.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -605.458437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.458437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.826452 (E_RNA) where: Base-Base interactions energy: -446.247 where: short stacking energy: -175.288 Base-Backbone interact. energy: -0.001 local terms energy: -159.577557 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.562 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: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -599.463921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.463921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.803141 (E_RNA) where: Base-Base interactions energy: -444.299 where: short stacking energy: -172.476 Base-Backbone interact. energy: -0.002 local terms energy: -155.502820 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -602.990111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.990111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.246369 (E_RNA) where: Base-Base interactions energy: -448.385 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.001 local terms energy: -155.462968 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -577.758965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.758965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365455 (E_RNA) where: Base-Base interactions energy: -430.262 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.573 local terms energy: -147.530564 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -46.795 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: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -555.327269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.327269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.330039 (E_RNA) where: Base-Base interactions energy: -414.086 where: short stacking energy: -156.202 Base-Backbone interact. energy: 1.175 local terms energy: -143.419443 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -39.730 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -533.642074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.642074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.174044 (E_RNA) where: Base-Base interactions energy: -394.738 where: short stacking energy: -146.218 Base-Backbone interact. energy: -0.491 local terms energy: -140.944973 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -458.523966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.523966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.048461 (E_RNA) where: Base-Base interactions energy: -347.882 where: short stacking energy: -118.487 Base-Backbone interact. energy: -0.439 local terms energy: -112.727704 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -420.087973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.087973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.612265 (E_RNA) where: Base-Base interactions energy: -320.620 where: short stacking energy: -112.328 Base-Backbone interact. energy: 2.464 local terms energy: -112.456908 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 10.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -405.239101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.239101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.601186 (E_RNA) where: Base-Base interactions energy: -309.862 where: short stacking energy: -111.705 Base-Backbone interact. energy: 4.154 local terms energy: -110.893646 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 11.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -399.572175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.572175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.129208 (E_RNA) where: Base-Base interactions energy: -316.884 where: short stacking energy: -113.524 Base-Backbone interact. energy: 6.035 local terms energy: -100.280191 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 11.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -600.844789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.844789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.099688 (E_RNA) where: Base-Base interactions energy: -436.686 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.005 local terms energy: -164.697831 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -600.049795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.049795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.105733 (E_RNA) where: Base-Base interactions energy: -437.104 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.044 local terms energy: -163.468466 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -589.058430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.058430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.540000 (E_RNA) where: Base-Base interactions energy: -426.194 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.003 local terms energy: -163.343313 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -569.426877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.426877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.697877 (E_RNA) where: Base-Base interactions energy: -425.517 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.094 local terms energy: -144.601691 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -530.036579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.036579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.900611 (E_RNA) where: Base-Base interactions energy: -394.730 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.399 local terms energy: -137.771253 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 2.864 (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: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -551.451287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.451287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.836981 (E_RNA) where: Base-Base interactions energy: -417.748 where: short stacking energy: -155.353 Base-Backbone interact. energy: 0.163 local terms energy: -134.251776 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -39.222 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: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -450.114448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.114448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.010351 (E_RNA) where: Base-Base interactions energy: -329.774 where: short stacking energy: -109.906 Base-Backbone interact. energy: 0.306 local terms energy: -124.541582 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -25.744 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: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -423.107855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.107855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.831324 (E_RNA) where: Base-Base interactions energy: -344.330 where: short stacking energy: -124.680 Base-Backbone interact. energy: 9.357 local terms energy: -101.858623 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 13.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -396.248478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.248478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.677446 (E_RNA) where: Base-Base interactions energy: -312.897 where: short stacking energy: -109.398 Base-Backbone interact. energy: 5.523 local terms energy: -96.303160 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -396.912099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.912099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.923030 (E_RNA) where: Base-Base interactions energy: -313.336 where: short stacking energy: -111.000 Base-Backbone interact. energy: 0.377 local terms energy: -94.963936 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 11.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -606.027488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.027488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.200774 (E_RNA) where: Base-Base interactions energy: -444.335 where: short stacking energy: -172.116 Base-Backbone interact. energy: -0.003 local terms energy: -162.017283 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -615.566870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.566870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.768136 (E_RNA) where: Base-Base interactions energy: -445.978 where: short stacking energy: -174.277 Base-Backbone interact. energy: -0.001 local terms energy: -169.789168 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -51.709 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: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -597.208913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.208913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.596944 (E_RNA) where: Base-Base interactions energy: -449.461 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.293 local terms energy: -148.009649 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -569.823345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.823345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.391887 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -156.108 Base-Backbone interact. energy: -0.323 local terms energy: -158.428768 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -536.082642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.082642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.811729 (E_RNA) where: Base-Base interactions energy: -399.183 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.773 local terms energy: -137.119371 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -523.949995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.949995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.911112 (E_RNA) where: Base-Base interactions energy: -398.516 where: short stacking energy: -153.941 Base-Backbone interact. energy: 3.688 local terms energy: -130.083159 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -40.588 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -447.642848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.642848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.504471 (E_RNA) where: Base-Base interactions energy: -333.013 where: short stacking energy: -110.334 Base-Backbone interact. energy: -1.892 local terms energy: -115.599478 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -26.339 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: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -413.735654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.735654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.204072 (E_RNA) where: Base-Base interactions energy: -295.435 where: short stacking energy: -109.132 Base-Backbone interact. energy: -1.018 local terms energy: -125.751154 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 8.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -423.545518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.545518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.923842 (E_RNA) where: Base-Base interactions energy: -312.754 where: short stacking energy: -106.041 Base-Backbone interact. energy: 1.976 local terms energy: -121.146645 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -378.888585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.888585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.723353 (E_RNA) where: Base-Base interactions energy: -276.684 where: short stacking energy: -94.256 Base-Backbone interact. energy: 5.125 local terms energy: -116.164277 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -610.200130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.200130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.660248 (E_RNA) where: Base-Base interactions energy: -446.520 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.008 local terms energy: -164.132919 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -49.568 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: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -597.040767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.040767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.425980 (E_RNA) where: Base-Base interactions energy: -441.075 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.009 local terms energy: -156.341523 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -50.268 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: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -595.278534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.278534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.416784 (E_RNA) where: Base-Base interactions energy: -437.029 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.321 local terms energy: -158.066660 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -572.483488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.483488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.525101 (E_RNA) where: Base-Base interactions energy: -415.054 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.144 local terms energy: -157.327606 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -517.623712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.623712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.150156 (E_RNA) where: Base-Base interactions energy: -382.966 where: short stacking energy: -137.668 Base-Backbone interact. energy: -0.571 local terms energy: -136.613289 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -36.478 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: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -545.416515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.416515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.113103 (E_RNA) where: Base-Base interactions energy: -410.807 where: short stacking energy: -153.585 Base-Backbone interact. energy: -1.512 local terms energy: -135.738092 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -443.441410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.441410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.724389 (E_RNA) where: Base-Base interactions energy: -332.108 where: short stacking energy: -117.133 Base-Backbone interact. energy: -1.105 local terms energy: -113.511559 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -25.651 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: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -415.241066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.241066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.338434 (E_RNA) where: Base-Base interactions energy: -301.866 where: short stacking energy: -115.346 Base-Backbone interact. energy: -0.809 local terms energy: -119.663191 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -398.545976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.545976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.900008 (E_RNA) where: Base-Base interactions energy: -308.924 where: short stacking energy: -105.555 Base-Backbone interact. energy: 1.111 local terms energy: -101.087616 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 10.354 (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: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -380.885969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.885969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.978797 (E_RNA) where: Base-Base interactions energy: -286.118 where: short stacking energy: -94.785 Base-Backbone interact. energy: 3.014 local terms energy: -109.874305 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 12.093 (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: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -610.197139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.197139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.296493 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.003 local terms energy: -168.111878 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -598.891163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.891163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.313355 (E_RNA) where: Base-Base interactions energy: -442.036 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.042 local terms energy: -157.234972 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -587.907512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.907512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.293888 (E_RNA) where: Base-Base interactions energy: -427.295 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.043 local terms energy: -160.956217 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -51.310 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: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -541.073475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.073475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.739782 (E_RNA) where: Base-Base interactions energy: -404.310 where: short stacking energy: -146.779 Base-Backbone interact. energy: 0.837 local terms energy: -141.267105 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -42.383 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: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -558.544420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.544420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.963073 (E_RNA) where: Base-Base interactions energy: -412.177 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.198 local terms energy: -147.359486 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -519.807145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.807145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.199587 (E_RNA) where: Base-Base interactions energy: -377.424 where: short stacking energy: -137.052 Base-Backbone interact. energy: -0.929 local terms energy: -143.502743 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -449.536389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.536389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.765876 (E_RNA) where: Base-Base interactions energy: -336.689 where: short stacking energy: -112.878 Base-Backbone interact. energy: -0.660 local terms energy: -115.416369 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -30.116 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: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -419.094227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.094227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.761367 (E_RNA) where: Base-Base interactions energy: -307.513 where: short stacking energy: -103.473 Base-Backbone interact. energy: -0.059 local terms energy: -123.188795 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 11.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -392.388471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.388471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.476115 (E_RNA) where: Base-Base interactions energy: -294.909 where: short stacking energy: -112.858 Base-Backbone interact. energy: 6.259 local terms energy: -111.826231 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -379.442380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.442380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.557861 (E_RNA) where: Base-Base interactions energy: -290.265 where: short stacking energy: -87.289 Base-Backbone interact. energy: -0.222 local terms energy: -93.071551 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -610.535530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.535530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.781218 (E_RNA) where: Base-Base interactions energy: -445.037 where: short stacking energy: -174.448 Base-Backbone interact. energy: -0.633 local terms energy: -165.112113 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -599.634375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.634375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.736253 (E_RNA) where: Base-Base interactions energy: -430.919 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.290 local terms energy: -168.526722 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -601.734826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.734826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.056260 (E_RNA) where: Base-Base interactions energy: -443.459 where: short stacking energy: -170.532 Base-Backbone interact. energy: 0.035 local terms energy: -159.064234 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -545.005182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.005182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.700796 (E_RNA) where: Base-Base interactions energy: -397.792 where: short stacking energy: -150.384 Base-Backbone interact. energy: 0.148 local terms energy: -148.056247 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -39.401 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: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -562.307901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.307901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.515605 (E_RNA) where: Base-Base interactions energy: -416.361 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.024 local terms energy: -146.130327 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -525.490665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.490665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.510431 (E_RNA) where: Base-Base interactions energy: -394.010 where: short stacking energy: -149.062 Base-Backbone interact. energy: 1.700 local terms energy: -137.449051 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -442.671815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.671815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.385658 (E_RNA) where: Base-Base interactions energy: -329.328 where: short stacking energy: -116.163 Base-Backbone interact. energy: 1.441 local terms energy: -116.498618 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -430.221281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.221281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.073047 (E_RNA) where: Base-Base interactions energy: -328.262 where: short stacking energy: -119.126 Base-Backbone interact. energy: 0.357 local terms energy: -112.167563 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 9.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -394.777964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.777964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.955346 (E_RNA) where: Base-Base interactions energy: -300.546 where: short stacking energy: -98.333 Base-Backbone interact. energy: 1.909 local terms energy: -104.318362 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -384.260101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.260101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.274706 (E_RNA) where: Base-Base interactions energy: -290.026 where: short stacking energy: -99.242 Base-Backbone interact. energy: 2.608 local terms energy: -103.198740 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -611.490093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.490093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.082843 (E_RNA) where: Base-Base interactions energy: -440.462 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.002 local terms energy: -171.618999 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -597.179062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.179062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.328256 (E_RNA) where: Base-Base interactions energy: -439.031 where: short stacking energy: -171.668 Base-Backbone interact. energy: -0.003 local terms energy: -158.496000 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -594.729407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.729407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.059539 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.001 local terms energy: -155.876860 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.649 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: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -562.991731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.991731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.256036 (E_RNA) where: Base-Base interactions energy: -410.496 where: short stacking energy: -153.669 Base-Backbone interact. energy: -0.003 local terms energy: -152.769082 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -526.061388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.061388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.445456 (E_RNA) where: Base-Base interactions energy: -380.895 where: short stacking energy: -139.974 Base-Backbone interact. energy: 2.306 local terms energy: -148.856324 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -531.432287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.432287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.666990 (E_RNA) where: Base-Base interactions energy: -397.017 where: short stacking energy: -144.018 Base-Backbone interact. energy: -0.507 local terms energy: -136.593193 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -445.044369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.044369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.020205 (E_RNA) where: Base-Base interactions energy: -344.102 where: short stacking energy: -121.989 Base-Backbone interact. energy: 7.155 local terms energy: -111.072925 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -25.140 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: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -454.215319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.215319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.718394 (E_RNA) where: Base-Base interactions energy: -346.120 where: short stacking energy: -116.500 Base-Backbone interact. energy: 2.475 local terms energy: -113.073878 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -420.769929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.769929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.342814 (E_RNA) where: Base-Base interactions energy: -300.928 where: short stacking energy: -107.135 Base-Backbone interact. energy: 4.742 local terms energy: -132.157081 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -382.553091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.553091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.211763 (E_RNA) where: Base-Base interactions energy: -277.393 where: short stacking energy: -104.868 Base-Backbone interact. energy: 1.227 local terms energy: -118.100480 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 11.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -611.988134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.988134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.252016 (E_RNA) where: Base-Base interactions energy: -443.911 where: short stacking energy: -174.308 Base-Backbone interact. energy: -0.294 local terms energy: -168.047256 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -610.132629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.132629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.354526 (E_RNA) where: Base-Base interactions energy: -446.754 where: short stacking energy: -178.873 Base-Backbone interact. energy: -0.001 local terms energy: -163.599183 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -591.963537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.963537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.183057 (E_RNA) where: Base-Base interactions energy: -438.652 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.001 local terms energy: -153.530211 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -566.648216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.648216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.168563 (E_RNA) where: Base-Base interactions energy: -420.787 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.001 local terms energy: -146.901365 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -517.442204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.442204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.823827 (E_RNA) where: Base-Base interactions energy: -391.785 where: short stacking energy: -141.058 Base-Backbone interact. energy: 1.136 local terms energy: -132.836169 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -523.109465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.109465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.327375 (E_RNA) where: Base-Base interactions energy: -396.105 where: short stacking energy: -142.106 Base-Backbone interact. energy: 2.556 local terms energy: -129.778428 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -36.129 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: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -461.046417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.046417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.418480 (E_RNA) where: Base-Base interactions energy: -336.996 where: short stacking energy: -113.507 Base-Backbone interact. energy: 0.088 local terms energy: -126.510726 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -425.963423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.963423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.426248 (E_RNA) where: Base-Base interactions energy: -316.090 where: short stacking energy: -104.519 Base-Backbone interact. energy: 0.464 local terms energy: -114.800801 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -403.631454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.631454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.520227 (E_RNA) where: Base-Base interactions energy: -295.917 where: short stacking energy: -110.743 Base-Backbone interact. energy: 0.041 local terms energy: -113.644645 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 5.889 (S_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: 134 Temperature: 1.350000 Total energy: -365.078879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.078879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.346956 (E_RNA) where: Base-Base interactions energy: -282.168 where: short stacking energy: -99.264 Base-Backbone interact. energy: 1.083 local terms energy: -95.262336 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -11.599 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 11.268 (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: 135 Temperature: 0.900000 Total energy: -607.769418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.769418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.832974 (E_RNA) where: Base-Base interactions energy: -444.214 where: short stacking energy: -168.551 Base-Backbone interact. energy: 0.635 local terms energy: -164.254001 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -613.092252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.092252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.406780 (E_RNA) where: Base-Base interactions energy: -446.263 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.041 local terms energy: -167.102319 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -595.664459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.664459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.573222 (E_RNA) where: Base-Base interactions energy: -431.594 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.002 local terms energy: -164.976808 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -570.429345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.429345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.605627 (E_RNA) where: Base-Base interactions energy: -425.825 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.020 local terms energy: -145.697241 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -533.471444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.471444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.885994 (E_RNA) where: Base-Base interactions energy: -394.452 where: short stacking energy: -142.952 Base-Backbone interact. energy: 2.643 local terms energy: -143.076674 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -37.345 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: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -524.257702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.257702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.734097 (E_RNA) where: Base-Base interactions energy: -388.272 where: short stacking energy: -146.418 Base-Backbone interact. energy: -0.148 local terms energy: -137.314004 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -39.324 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: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -462.134572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.134572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.396746 (E_RNA) where: Base-Base interactions energy: -335.202 where: short stacking energy: -124.627 Base-Backbone interact. energy: -0.382 local terms energy: -130.812795 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -417.604534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.604534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.354146 (E_RNA) where: Base-Base interactions energy: -308.369 where: short stacking energy: -114.783 Base-Backbone interact. energy: -1.127 local terms energy: -117.858212 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 9.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -423.840536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.840536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.364865 (E_RNA) where: Base-Base interactions energy: -315.651 where: short stacking energy: -122.606 Base-Backbone interact. energy: 5.407 local terms energy: -117.121302 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -26.130 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -400.700013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.700013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.058053 (E_RNA) where: Base-Base interactions energy: -293.733 where: short stacking energy: -100.177 Base-Backbone interact. energy: 0.296 local terms energy: -118.621232 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 11.358 (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: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -607.930485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.930485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.166547 (E_RNA) where: Base-Base interactions energy: -453.029 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.242 local terms energy: -154.895641 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -596.711673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.711673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.955229 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.520 local terms energy: -157.745500 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -589.360336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.360336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.719755 (E_RNA) where: Base-Base interactions energy: -429.336 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.005 local terms energy: -160.613615 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -573.501043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.501043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.694119 (E_RNA) where: Base-Base interactions energy: -428.017 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.261 local terms energy: -146.249118 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -528.341640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.341640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.781757 (E_RNA) where: Base-Base interactions energy: -394.163 where: short stacking energy: -142.984 Base-Backbone interact. energy: -0.043 local terms energy: -135.576562 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -513.447386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.447386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.308994 (E_RNA) where: Base-Base interactions energy: -396.720 where: short stacking energy: -143.447 Base-Backbone interact. energy: 0.120 local terms energy: -118.428829 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -428.864405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.864405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.432958 (E_RNA) where: Base-Base interactions energy: -314.464 where: short stacking energy: -105.080 Base-Backbone interact. energy: -0.973 local terms energy: -118.995537 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 5.569 (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: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -463.359371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.359371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.378616 (E_RNA) where: Base-Base interactions energy: -350.585 where: short stacking energy: -118.783 Base-Backbone interact. energy: 0.426 local terms energy: -114.219763 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -429.967059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.967059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.295054 (E_RNA) where: Base-Base interactions energy: -318.931 where: short stacking energy: -113.854 Base-Backbone interact. energy: 0.500 local terms energy: -115.864683 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 4.328 (S_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: 136 Temperature: 1.350000 Total energy: -379.229011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.229011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.000504 (E_RNA) where: Base-Base interactions energy: -279.410 where: short stacking energy: -96.445 Base-Backbone interact. energy: -0.452 local terms energy: -108.137900 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 8.771 (S_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: 137 Temperature: 0.900000 Total energy: -618.898727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.898727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.179655 (E_RNA) where: Base-Base interactions energy: -449.441 where: short stacking energy: -178.904 Base-Backbone interact. energy: -0.159 local terms energy: -169.580243 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -602.213320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.213320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.753140 (E_RNA) where: Base-Base interactions energy: -440.508 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.044 local terms energy: -162.201129 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -587.059733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.059733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.427110 (E_RNA) where: Base-Base interactions energy: -428.133 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.002 local terms energy: -159.292807 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -51.468 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: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -569.095447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.095447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.449667 (E_RNA) where: Base-Base interactions energy: -422.444 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.005 local terms energy: -147.000584 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -533.111796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.111796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.940075 (E_RNA) where: Base-Base interactions energy: -398.942 where: short stacking energy: -146.085 Base-Backbone interact. energy: 0.460 local terms energy: -136.458156 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -520.569219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.569219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.008491 (E_RNA) where: Base-Base interactions energy: -388.308 where: short stacking energy: -137.678 Base-Backbone interact. energy: 0.516 local terms energy: -133.216314 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -426.935448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.935448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.302284 (E_RNA) where: Base-Base interactions energy: -322.559 where: short stacking energy: -112.936 Base-Backbone interact. energy: 1.658 local terms energy: -115.401379 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 9.367 (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: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -438.368537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.368537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.535427 (E_RNA) where: Base-Base interactions energy: -322.790 where: short stacking energy: -115.812 Base-Backbone interact. energy: -0.371 local terms energy: -119.374540 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -28.122 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: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -425.421556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.421556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.959868 (E_RNA) where: Base-Base interactions energy: -313.267 where: short stacking energy: -108.635 Base-Backbone interact. energy: -0.074 local terms energy: -122.618355 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 10.538 (S_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: 137 Temperature: 1.350000 Total energy: -374.094455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.094455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.693802 (E_RNA) where: Base-Base interactions energy: -286.301 where: short stacking energy: -100.146 Base-Backbone interact. energy: -1.205 local terms energy: -96.188436 where: bonds (distance) C4'-P energy: -9.742 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 9.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -604.918699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.918699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.101642 (E_RNA) where: Base-Base interactions energy: -449.593 where: short stacking energy: -176.779 Base-Backbone interact. energy: -0.001 local terms energy: -155.507274 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -603.616616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.616616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.882368 (E_RNA) where: Base-Base interactions energy: -442.325 where: short stacking energy: -176.488 Base-Backbone interact. energy: -0.280 local terms energy: -161.277434 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -51.641 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: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -580.136157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.136157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.199568 (E_RNA) where: Base-Base interactions energy: -431.999 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.153 local terms energy: -148.047948 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -43.709 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: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -606.981872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.981872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.132735 (E_RNA) where: Base-Base interactions energy: -441.203 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.006 local terms energy: -165.923225 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -529.697101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.697101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.436957 (E_RNA) where: Base-Base interactions energy: -389.814 where: short stacking energy: -147.198 Base-Backbone interact. energy: -0.352 local terms energy: -140.270471 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -36.373 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: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -506.029974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.029974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.031790 (E_RNA) where: Base-Base interactions energy: -372.091 where: short stacking energy: -137.263 Base-Backbone interact. energy: 4.944 local terms energy: -142.884947 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -445.581225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.581225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.442838 (E_RNA) where: Base-Base interactions energy: -343.642 where: short stacking energy: -121.027 Base-Backbone interact. energy: -0.730 local terms energy: -105.070836 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -419.107773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.107773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.486001 (E_RNA) where: Base-Base interactions energy: -316.016 where: short stacking energy: -107.720 Base-Backbone interact. energy: 0.511 local terms energy: -107.981980 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -451.174858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.174858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.117463 (E_RNA) where: Base-Base interactions energy: -331.459 where: short stacking energy: -125.903 Base-Backbone interact. energy: 3.364 local terms energy: -130.022006 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -369.140829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.140829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.490258 (E_RNA) where: Base-Base interactions energy: -283.218 where: short stacking energy: -90.669 Base-Backbone interact. energy: 1.623 local terms energy: -98.895703 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 11.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -605.472629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.472629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.819006 (E_RNA) where: Base-Base interactions energy: -444.562 where: short stacking energy: -173.315 Base-Backbone interact. energy: -0.007 local terms energy: -161.250527 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -608.806041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.806041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.987685 (E_RNA) where: Base-Base interactions energy: -449.458 where: short stacking energy: -174.489 Base-Backbone interact. energy: -0.183 local terms energy: -160.420217 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -52.677 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -572.881849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.881849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.209104 (E_RNA) where: Base-Base interactions energy: -417.024 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.207 local terms energy: -155.978247 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -574.339329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.339329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.486483 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.414 local terms energy: -155.851303 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -531.434100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.434100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.946650 (E_RNA) where: Base-Base interactions energy: -393.712 where: short stacking energy: -140.041 Base-Backbone interact. energy: -0.584 local terms energy: -138.650008 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -37.168 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -492.542522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.542522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.771536 (E_RNA) where: Base-Base interactions energy: -364.180 where: short stacking energy: -130.266 Base-Backbone interact. energy: -0.721 local terms energy: -128.871038 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -37.359 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -446.463274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.463274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.868681 (E_RNA) where: Base-Base interactions energy: -332.292 where: short stacking energy: -111.829 Base-Backbone interact. energy: 4.539 local terms energy: -124.116124 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -461.538164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.538164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.726503 (E_RNA) where: Base-Base interactions energy: -345.269 where: short stacking energy: -116.993 Base-Backbone interact. energy: 0.344 local terms energy: -120.801876 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -422.047758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.047758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.404287 (E_RNA) where: Base-Base interactions energy: -325.225 where: short stacking energy: -100.696 Base-Backbone interact. energy: 6.819 local terms energy: -107.998355 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -25.644 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: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -377.246893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.246893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.004395 (E_RNA) where: Base-Base interactions energy: -287.613 where: short stacking energy: -99.316 Base-Backbone interact. energy: -0.389 local terms energy: -99.002873 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 9.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -607.875057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.875057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.066212 (E_RNA) where: Base-Base interactions energy: -443.386 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.001 local terms energy: -164.679960 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -597.304091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.304091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.128950 (E_RNA) where: Base-Base interactions energy: -440.383 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.082 local terms energy: -158.566347 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -593.622272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.622272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.841394 (E_RNA) where: Base-Base interactions energy: -433.456 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.001 local terms energy: -160.384116 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -566.761689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.761689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.946745 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.329 local terms energy: -150.838181 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -45.198 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: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -507.465479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.465479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.956932 (E_RNA) where: Base-Base interactions energy: -372.792 where: short stacking energy: -134.927 Base-Backbone interact. energy: 1.058 local terms energy: -140.222171 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -519.656093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.656093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.655041 (E_RNA) where: Base-Base interactions energy: -387.167 where: short stacking energy: -144.160 Base-Backbone interact. energy: 0.306 local terms energy: -133.793400 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -36.318 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: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -472.384029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.384029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.264990 (E_RNA) where: Base-Base interactions energy: -358.985 where: short stacking energy: -132.695 Base-Backbone interact. energy: 0.903 local terms energy: -116.182664 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -429.961768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.961768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.014814 (E_RNA) where: Base-Base interactions energy: -324.146 where: short stacking energy: -112.127 Base-Backbone interact. energy: 3.165 local terms energy: -115.034072 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -405.802051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.802051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.194629 (E_RNA) where: Base-Base interactions energy: -310.821 where: short stacking energy: -119.414 Base-Backbone interact. energy: 4.221 local terms energy: -106.594201 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -415.713534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.713534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.095613 (E_RNA) where: Base-Base interactions energy: -314.230 where: short stacking energy: -116.869 Base-Backbone interact. energy: -0.146 local terms energy: -111.718639 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 10.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -600.981407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.981407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.243265 (E_RNA) where: Base-Base interactions energy: -438.726 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.007 local terms energy: -162.510185 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -596.349930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.349930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.581782 (E_RNA) where: Base-Base interactions energy: -438.843 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.621 local terms energy: -157.117917 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -48.037 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: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -600.241364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.241364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.600133 (E_RNA) where: Base-Base interactions energy: -442.989 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.002 local terms energy: -157.609634 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -566.442137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.442137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.514326 (E_RNA) where: Base-Base interactions energy: -420.564 where: short stacking energy: -151.228 Base-Backbone interact. energy: -0.291 local terms energy: -145.659568 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -530.695596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.695596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.749240 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -143.743 Base-Backbone interact. energy: -0.419 local terms energy: -134.572380 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -513.791405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.791405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.488371 (E_RNA) where: Base-Base interactions energy: -381.873 where: short stacking energy: -137.810 Base-Backbone interact. energy: -0.503 local terms energy: -132.112058 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -35.061 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: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -469.319639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.319639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.545241 (E_RNA) where: Base-Base interactions energy: -355.019 where: short stacking energy: -128.521 Base-Backbone interact. energy: 1.579 local terms energy: -119.105653 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -31.672 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: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -421.887670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.887670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.027667 (E_RNA) where: Base-Base interactions energy: -323.858 where: short stacking energy: -105.351 Base-Backbone interact. energy: 1.032 local terms energy: -102.202031 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -23.750 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -449.104975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.104975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.706862 (E_RNA) where: Base-Base interactions energy: -327.294 where: short stacking energy: -111.963 Base-Backbone interact. energy: 4.407 local terms energy: -132.819483 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 6.602 (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: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -382.319068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.319068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.416468 (E_RNA) where: Base-Base interactions energy: -295.828 where: short stacking energy: -106.449 Base-Backbone interact. energy: 1.177 local terms energy: -100.765508 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 13.097 (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: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -602.078992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.078992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.261118 (E_RNA) where: Base-Base interactions energy: -442.408 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.003 local terms energy: -162.403205 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -595.608635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.608635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.214666 (E_RNA) where: Base-Base interactions energy: -441.191 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.002 local terms energy: -155.021831 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -49.124 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: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -569.858030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.858030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.893289 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -147.787 Base-Backbone interact. energy: -0.206 local terms energy: -159.201281 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -46.535 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: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -587.241715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.241715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.265049 (E_RNA) where: Base-Base interactions energy: -435.134 where: short stacking energy: -168.147 Base-Backbone interact. energy: -0.017 local terms energy: -153.114534 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -48.507 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: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -519.672070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.672070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.501072 (E_RNA) where: Base-Base interactions energy: -384.001 where: short stacking energy: -141.593 Base-Backbone interact. energy: -0.487 local terms energy: -140.013223 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 4.829 (S_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: 142 Temperature: 1.150000 Total energy: -522.774182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.774182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.589142 (E_RNA) where: Base-Base interactions energy: -392.435 where: short stacking energy: -145.618 Base-Backbone interact. energy: -0.656 local terms energy: -133.497621 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -37.764 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: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -480.018278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.018278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.402373 (E_RNA) where: Base-Base interactions energy: -367.326 where: short stacking energy: -122.658 Base-Backbone interact. energy: 5.438 local terms energy: -120.514193 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -428.400565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.400565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.625993 (E_RNA) where: Base-Base interactions energy: -323.140 where: short stacking energy: -118.212 Base-Backbone interact. energy: 2.204 local terms energy: -118.689960 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 11.225 (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: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -437.242851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.242851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.644782 (E_RNA) where: Base-Base interactions energy: -332.624 where: short stacking energy: -115.573 Base-Backbone interact. energy: -0.164 local terms energy: -107.857391 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -25.152 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: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -370.521019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.521019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.362393 (E_RNA) where: Base-Base interactions energy: -280.482 where: short stacking energy: -99.325 Base-Backbone interact. energy: 0.351 local terms energy: -103.231184 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 12.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -600.979831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.979831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.298742 (E_RNA) where: Base-Base interactions energy: -440.765 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.002 local terms energy: -160.605091 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -599.971588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.971588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.075556 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.000 local terms energy: -167.208257 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -561.794648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.794648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.440370 (E_RNA) where: Base-Base interactions energy: -414.873 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.188 local terms energy: -147.931591 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -593.554530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.554530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.067266 (E_RNA) where: Base-Base interactions energy: -440.733 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.010 local terms energy: -153.323993 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -521.398601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.398601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.755728 (E_RNA) where: Base-Base interactions energy: -397.387 where: short stacking energy: -143.896 Base-Backbone interact. energy: 0.909 local terms energy: -125.277462 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -534.162428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.162428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.397838 (E_RNA) where: Base-Base interactions energy: -396.271 where: short stacking energy: -148.396 Base-Backbone interact. energy: -0.289 local terms energy: -141.837791 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -38.226 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: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -476.387336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.387336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.383477 (E_RNA) where: Base-Base interactions energy: -348.877 where: short stacking energy: -132.552 Base-Backbone interact. energy: 2.020 local terms energy: -133.526454 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -29.429 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -448.133265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.133265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.778211 (E_RNA) where: Base-Base interactions energy: -333.045 where: short stacking energy: -109.397 Base-Backbone interact. energy: 2.344 local terms energy: -122.076954 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -402.194800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.194800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.697457 (E_RNA) where: Base-Base interactions energy: -301.649 where: short stacking energy: -104.579 Base-Backbone interact. energy: 4.318 local terms energy: -110.366417 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -377.118880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.118880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.326675 (E_RNA) where: Base-Base interactions energy: -285.542 where: short stacking energy: -110.171 Base-Backbone interact. energy: 2.266 local terms energy: -105.051233 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 11.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -611.553440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.553440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.676567 (E_RNA) where: Base-Base interactions energy: -444.806 where: short stacking energy: -169.764 Base-Backbone interact. energy: 0.796 local terms energy: -167.666096 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -600.718725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.718725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.056842 (E_RNA) where: Base-Base interactions energy: -441.896 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.010 local terms energy: -159.272443 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -583.974457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.974457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.088081 (E_RNA) where: Base-Base interactions energy: -419.424 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.000 local terms energy: -164.664131 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -556.200359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.200359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.788394 (E_RNA) where: Base-Base interactions energy: -417.800 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.384 local terms energy: -138.603987 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -42.263 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: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -527.144142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.144142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.236494 (E_RNA) where: Base-Base interactions energy: -392.526 where: short stacking energy: -145.700 Base-Backbone interact. energy: -0.658 local terms energy: -138.052270 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -528.327960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.327960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.335617 (E_RNA) where: Base-Base interactions energy: -399.477 where: short stacking energy: -143.110 Base-Backbone interact. energy: 2.659 local terms energy: -133.517396 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -449.215005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.215005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.807570 (E_RNA) where: Base-Base interactions energy: -337.082 where: short stacking energy: -113.394 Base-Backbone interact. energy: -1.468 local terms energy: -111.257054 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -462.061682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.061682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.180766 (E_RNA) where: Base-Base interactions energy: -343.287 where: short stacking energy: -122.435 Base-Backbone interact. energy: 2.040 local terms energy: -124.933823 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -30.831 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: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -401.608331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.608331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.194781 (E_RNA) where: Base-Base interactions energy: -303.678 where: short stacking energy: -112.394 Base-Backbone interact. energy: 1.513 local terms energy: -109.029786 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -388.842810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.842810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.059522 (E_RNA) where: Base-Base interactions energy: -293.024 where: short stacking energy: -102.609 Base-Backbone interact. energy: 1.353 local terms energy: -105.388364 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 8.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -607.335945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.335945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.588419 (E_RNA) where: Base-Base interactions energy: -438.821 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.218 local terms energy: -168.549674 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -596.494118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.494118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979130 (E_RNA) where: Base-Base interactions energy: -434.798 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.001 local terms energy: -162.180016 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -49.277 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: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -585.618865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.618865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.756123 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.042 local terms energy: -166.529877 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -574.573999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.573999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.037102 (E_RNA) where: Base-Base interactions energy: -422.857 where: short stacking energy: -156.715 Base-Backbone interact. energy: -0.066 local terms energy: -152.113578 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -47.791 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: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -525.415837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.415837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.344954 (E_RNA) where: Base-Base interactions energy: -389.090 where: short stacking energy: -146.419 Base-Backbone interact. energy: 2.070 local terms energy: -141.324102 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -38.031 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: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -458.481939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.481939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.230625 (E_RNA) where: Base-Base interactions energy: -342.222 where: short stacking energy: -126.972 Base-Backbone interact. energy: -0.766 local terms energy: -119.242417 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -31.718 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: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -514.978251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.978251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.811697 (E_RNA) where: Base-Base interactions energy: -379.028 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.528 local terms energy: -136.255923 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -37.547 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: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -452.865948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.865948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.642609 (E_RNA) where: Base-Base interactions energy: -336.746 where: short stacking energy: -130.529 Base-Backbone interact. energy: 4.158 local terms energy: -127.054567 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 6.777 (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: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -455.227064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.227064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.162989 (E_RNA) where: Base-Base interactions energy: -344.888 where: short stacking energy: -128.534 Base-Backbone interact. energy: 0.309 local terms energy: -117.583456 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -376.494926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.494926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.996878 (E_RNA) where: Base-Base interactions energy: -293.208 where: short stacking energy: -101.401 Base-Backbone interact. energy: -0.140 local terms energy: -93.757159 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 10.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -599.829873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.829873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.010857 (E_RNA) where: Base-Base interactions energy: -444.287 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.013 local terms energy: -155.710576 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.526 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: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -598.454562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.454562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.897854 (E_RNA) where: Base-Base interactions energy: -438.744 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.130 local terms energy: -160.023586 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -571.678894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.678894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.260514 (E_RNA) where: Base-Base interactions energy: -422.023 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.501 local terms energy: -149.736445 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -44.866 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: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -591.930490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.930490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.980099 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -170.166 Base-Backbone interact. energy: -0.002 local terms energy: -157.480752 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -547.568074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.568074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.985463 (E_RNA) where: Base-Base interactions energy: -398.163 where: short stacking energy: -151.680 Base-Backbone interact. energy: 1.091 local terms energy: -153.913709 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -39.239 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: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -442.137323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.137323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.991717 (E_RNA) where: Base-Base interactions energy: -317.256 where: short stacking energy: -111.023 Base-Backbone interact. energy: -0.779 local terms energy: -126.956816 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -525.655150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.655150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.429309 (E_RNA) where: Base-Base interactions energy: -390.196 where: short stacking energy: -144.894 Base-Backbone interact. energy: 0.477 local terms energy: -136.710373 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -446.838299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.838299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.350713 (E_RNA) where: Base-Base interactions energy: -344.782 where: short stacking energy: -126.619 Base-Backbone interact. energy: 2.095 local terms energy: -111.663854 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 7.512 (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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -443.857725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.857725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.823477 (E_RNA) where: Base-Base interactions energy: -343.560 where: short stacking energy: -120.945 Base-Backbone interact. energy: 3.645 local terms energy: -109.908426 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -33.147 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: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -374.247367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.247367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.786066 (E_RNA) where: Base-Base interactions energy: -309.141 where: short stacking energy: -114.119 Base-Backbone interact. energy: -0.992 local terms energy: -81.653000 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -3.506 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 17.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -602.427057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.427057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.049155 (E_RNA) where: Base-Base interactions energy: -440.328 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.280 local terms energy: -162.440334 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -49.819 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: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -594.304829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.304829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.647100 (E_RNA) where: Base-Base interactions energy: -434.379 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.013 local terms energy: -160.254786 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -561.506934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.506934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.898604 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.205 local terms energy: -153.196524 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -587.415295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.415295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.808606 (E_RNA) where: Base-Base interactions energy: -435.623 where: short stacking energy: -173.077 Base-Backbone interact. energy: -0.587 local terms energy: -151.598569 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -533.854554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.854554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.596719 (E_RNA) where: Base-Base interactions energy: -391.370 where: short stacking energy: -137.436 Base-Backbone interact. energy: -0.357 local terms energy: -144.036687 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -520.316067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.316067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.962287 (E_RNA) where: Base-Base interactions energy: -391.481 where: short stacking energy: -140.708 Base-Backbone interact. energy: -0.419 local terms energy: -132.062031 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -446.959581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.959581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.017865 (E_RNA) where: Base-Base interactions energy: -337.403 where: short stacking energy: -113.737 Base-Backbone interact. energy: 7.881 local terms energy: -118.495033 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -453.491925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.491925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.225630 (E_RNA) where: Base-Base interactions energy: -335.081 where: short stacking energy: -120.645 Base-Backbone interact. energy: -0.909 local terms energy: -123.235798 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -444.298087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.298087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.013111 (E_RNA) where: Base-Base interactions energy: -338.792 where: short stacking energy: -118.504 Base-Backbone interact. energy: 2.731 local terms energy: -115.951895 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -28.249 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -355.085710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.085710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.895874 (E_RNA) where: Base-Base interactions energy: -267.433 where: short stacking energy: -94.256 Base-Backbone interact. energy: -1.912 local terms energy: -98.551233 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 12.810 (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: 148 Temperature: 0.900000 Total energy: -606.408100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.408100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.896087 (E_RNA) where: Base-Base interactions energy: -445.395 where: short stacking energy: -169.051 Base-Backbone interact. energy: 0.122 local terms energy: -161.623603 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -594.530316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.530316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.331010 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.002 local terms energy: -156.715886 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -49.944 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: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -568.938792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.938792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272914 (E_RNA) where: Base-Base interactions energy: -423.938 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.004 local terms energy: -145.331577 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -45.089 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: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -593.702453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.702453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.859925 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.001 local terms energy: -160.479158 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -523.309541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.309541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.940786 (E_RNA) where: Base-Base interactions energy: -393.301 where: short stacking energy: -143.411 Base-Backbone interact. energy: 0.430 local terms energy: -131.069614 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -512.691802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.691802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.968247 (E_RNA) where: Base-Base interactions energy: -376.574 where: short stacking energy: -135.052 Base-Backbone interact. energy: -0.063 local terms energy: -140.331408 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -457.275097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.275097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.112028 (E_RNA) where: Base-Base interactions energy: -344.498 where: short stacking energy: -121.474 Base-Backbone interact. energy: 0.664 local terms energy: -117.277729 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -29.711 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: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -440.508866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.508866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.396850 (E_RNA) where: Base-Base interactions energy: -333.129 where: short stacking energy: -114.340 Base-Backbone interact. energy: 0.850 local terms energy: -112.117914 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -23.389 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: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -455.087799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.087799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.926962 (E_RNA) where: Base-Base interactions energy: -353.851 where: short stacking energy: -133.208 Base-Backbone interact. energy: 0.325 local terms energy: -108.400429 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -359.200263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.200263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.117272 (E_RNA) where: Base-Base interactions energy: -277.013 where: short stacking energy: -101.726 Base-Backbone interact. energy: 4.388 local terms energy: -96.492127 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 9.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -605.850243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.850243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.169340 (E_RNA) where: Base-Base interactions energy: -441.701 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.005 local terms energy: -164.463176 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -601.612526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.612526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.794920 (E_RNA) where: Base-Base interactions energy: -434.699 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.004 local terms energy: -167.092068 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -575.364386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.364386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.072000 (E_RNA) where: Base-Base interactions energy: -424.091 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.017 local terms energy: -151.964024 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -597.085243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.085243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.780127 (E_RNA) where: Base-Base interactions energy: -427.986 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.001 local terms energy: -169.793069 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.157 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: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -540.061342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.061342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.189296 (E_RNA) where: Base-Base interactions energy: -389.182 where: short stacking energy: -144.781 Base-Backbone interact. energy: -0.983 local terms energy: -151.024907 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -466.770854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.770854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.805134 (E_RNA) where: Base-Base interactions energy: -360.118 where: short stacking energy: -118.381 Base-Backbone interact. energy: -0.494 local terms energy: -114.193366 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -504.638570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.638570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.632315 (E_RNA) where: Base-Base interactions energy: -380.489 where: short stacking energy: -145.215 Base-Backbone interact. energy: -0.556 local terms energy: -125.587021 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -37.817 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: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -453.122233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.122233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.792577 (E_RNA) where: Base-Base interactions energy: -334.180 where: short stacking energy: -125.891 Base-Backbone interact. energy: -0.615 local terms energy: -121.997599 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -403.556125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.556125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.869036 (E_RNA) where: Base-Base interactions energy: -305.428 where: short stacking energy: -100.983 Base-Backbone interact. energy: -0.499 local terms energy: -110.941660 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 13.313 (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: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -391.395877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.395877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.050179 (E_RNA) where: Base-Base interactions energy: -295.098 where: short stacking energy: -111.349 Base-Backbone interact. energy: 0.811 local terms energy: -105.763032 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 8.654 (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: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -605.380827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.380827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.449891 (E_RNA) where: Base-Base interactions energy: -447.567 where: short stacking energy: -172.463 Base-Backbone interact. energy: -0.004 local terms energy: -157.878978 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -595.483170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.483170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.609941 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.002 local terms energy: -156.242309 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -599.569645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.569645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.940572 (E_RNA) where: Base-Base interactions energy: -437.438 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.000 local terms energy: -162.502061 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -49.701 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: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -558.720086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.720086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.890057 (E_RNA) where: Base-Base interactions energy: -416.340 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.227 local terms energy: -142.323025 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -523.793820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.793820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.154342 (E_RNA) where: Base-Base interactions energy: -393.082 where: short stacking energy: -139.702 Base-Backbone interact. energy: -0.327 local terms energy: -132.745246 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -465.995295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.995295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.814966 (E_RNA) where: Base-Base interactions energy: -340.440 where: short stacking energy: -127.260 Base-Backbone interact. energy: -0.456 local terms energy: -130.918575 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -452.237587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.237587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.049817 (E_RNA) where: Base-Base interactions energy: -334.671 where: short stacking energy: -115.035 Base-Backbone interact. energy: -0.171 local terms energy: -121.207537 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -26.575 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: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -499.685147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.685147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.893420 (E_RNA) where: Base-Base interactions energy: -375.418 where: short stacking energy: -136.071 Base-Backbone interact. energy: 0.560 local terms energy: -126.035391 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -35.710 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: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -390.808476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.808476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.785328 (E_RNA) where: Base-Base interactions energy: -301.400 where: short stacking energy: -103.836 Base-Backbone interact. energy: 5.931 local terms energy: -107.316455 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 11.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -379.575175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.575175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.709380 (E_RNA) where: Base-Base interactions energy: -287.328 where: short stacking energy: -96.825 Base-Backbone interact. energy: 0.779 local terms energy: -101.160076 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -601.123939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.123939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.412065 (E_RNA) where: Base-Base interactions energy: -439.117 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.063 local terms energy: -162.232738 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -598.715293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.715293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.071379 (E_RNA) where: Base-Base interactions energy: -431.840 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.003 local terms energy: -167.228351 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -584.491894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.491894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.692021 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.288 local terms energy: -154.096120 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -50.869 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: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -575.146029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.146029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.600576 (E_RNA) where: Base-Base interactions energy: -424.259 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.156 local terms energy: -151.185667 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -44.355 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: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -535.849211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.849211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.344897 (E_RNA) where: Base-Base interactions energy: -392.012 where: short stacking energy: -146.016 Base-Backbone interact. energy: -0.643 local terms energy: -145.690192 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -37.414 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: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -461.561241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.561241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.957179 (E_RNA) where: Base-Base interactions energy: -342.341 where: short stacking energy: -118.240 Base-Backbone interact. energy: 0.880 local terms energy: -122.496759 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -29.169 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -416.418289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.418289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.283030 (E_RNA) where: Base-Base interactions energy: -299.191 where: short stacking energy: -103.816 Base-Backbone interact. energy: 0.298 local terms energy: -125.389919 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -501.402594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.402594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.125024 (E_RNA) where: Base-Base interactions energy: -373.062 where: short stacking energy: -138.321 Base-Backbone interact. energy: -0.210 local terms energy: -128.852749 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -414.808077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.808077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.665034 (E_RNA) where: Base-Base interactions energy: -310.000 where: short stacking energy: -104.869 Base-Backbone interact. energy: 3.537 local terms energy: -115.201563 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 6.857 (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: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -400.509737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.509737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.864220 (E_RNA) where: Base-Base interactions energy: -295.503 where: short stacking energy: -102.433 Base-Backbone interact. energy: 4.573 local terms energy: -118.934218 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 9.354 (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: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -602.028478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.028478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.143203 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.041 local terms energy: -166.262853 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -606.332728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.332728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.594898 (E_RNA) where: Base-Base interactions energy: -439.969 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.241 local terms energy: -166.385274 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -48.748 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: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -591.829211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.829211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.331916 (E_RNA) where: Base-Base interactions energy: -428.815 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.041 local terms energy: -163.475322 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -48.949 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: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -562.181501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.181501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.882047 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -154.665 Base-Backbone interact. energy: -0.386 local terms energy: -148.647391 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -534.798861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.798861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.093063 (E_RNA) where: Base-Base interactions energy: -390.839 where: short stacking energy: -141.986 Base-Backbone interact. energy: -1.344 local terms energy: -142.909762 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -467.141415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.141415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.182175 (E_RNA) where: Base-Base interactions energy: -355.059 where: short stacking energy: -116.826 Base-Backbone interact. energy: 0.371 local terms energy: -115.494435 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -29.072 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: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -492.427622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.427622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.972096 (E_RNA) where: Base-Base interactions energy: -367.119 where: short stacking energy: -138.240 Base-Backbone interact. energy: 2.016 local terms energy: -128.868838 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -32.422 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: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -429.101877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.101877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.724844 (E_RNA) where: Base-Base interactions energy: -336.586 where: short stacking energy: -111.473 Base-Backbone interact. energy: 1.395 local terms energy: -98.533728 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -410.601077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.601077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.764534 (E_RNA) where: Base-Base interactions energy: -318.605 where: short stacking energy: -111.383 Base-Backbone interact. energy: 1.734 local terms energy: -96.893369 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 3.163 (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: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -385.267949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.267949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.988191 (E_RNA) where: Base-Base interactions energy: -290.741 where: short stacking energy: -95.627 Base-Backbone interact. energy: -0.496 local terms energy: -99.750922 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -605.194566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.194566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.465280 (E_RNA) where: Base-Base interactions energy: -440.584 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.001 local terms energy: -164.880343 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -586.671641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.671641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.883429 (E_RNA) where: Base-Base interactions energy: -427.268 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.158 local terms energy: -159.457844 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -582.854358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.854358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.002307 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.054 local terms energy: -161.431683 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.114 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: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -540.864094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.864094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.118588 (E_RNA) where: Base-Base interactions energy: -395.496 where: short stacking energy: -142.701 Base-Backbone interact. energy: -0.342 local terms energy: -145.280399 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -41.646 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: 153 Temperature: 1.100000 Total energy: -566.675038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.675038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.121776 (E_RNA) where: Base-Base interactions energy: -411.780 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.696 local terms energy: -155.417535 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -505.531772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.531772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.793831 (E_RNA) where: Base-Base interactions energy: -377.858 where: short stacking energy: -134.804 Base-Backbone interact. energy: -0.932 local terms energy: -132.003069 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -444.915891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.915891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.383494 (E_RNA) where: Base-Base interactions energy: -348.531 where: short stacking energy: -118.449 Base-Backbone interact. energy: 2.418 local terms energy: -102.270610 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -28.263 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: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -420.898161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.898161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.755185 (E_RNA) where: Base-Base interactions energy: -314.154 where: short stacking energy: -108.460 Base-Backbone interact. energy: -0.631 local terms energy: -110.969315 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -23.565 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -404.281371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.281371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.118514 (E_RNA) where: Base-Base interactions energy: -311.561 where: short stacking energy: -107.999 Base-Backbone interact. energy: 0.532 local terms energy: -101.089955 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -397.324754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.324754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.127180 (E_RNA) where: Base-Base interactions energy: -314.452 where: short stacking energy: -107.269 Base-Backbone interact. energy: 0.163 local terms energy: -86.838059 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -27.389 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: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -617.374913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.374913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.895506 (E_RNA) where: Base-Base interactions energy: -447.336 where: short stacking energy: -178.014 Base-Backbone interact. energy: -0.122 local terms energy: -170.918418 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -604.519242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.519242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.798394 (E_RNA) where: Base-Base interactions energy: -441.500 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.000 local terms energy: -163.298426 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -563.628653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.628653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.258021 (E_RNA) where: Base-Base interactions energy: -412.412 where: short stacking energy: -153.106 Base-Backbone interact. energy: -0.844 local terms energy: -151.002912 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -583.525769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.525769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.821779 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.006 local terms energy: -157.832040 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -50.015 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: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -561.360169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.360169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.272011 (E_RNA) where: Base-Base interactions energy: -415.363 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.156 local terms energy: -146.752823 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -44.201 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: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -515.538096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.538096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.080380 (E_RNA) where: Base-Base interactions energy: -386.415 where: short stacking energy: -137.309 Base-Backbone interact. energy: -0.306 local terms energy: -131.358895 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -33.790 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: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -445.464951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.464951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.871466 (E_RNA) where: Base-Base interactions energy: -317.609 where: short stacking energy: -115.398 Base-Backbone interact. energy: 0.630 local terms energy: -131.892768 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -25.547 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: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -437.150384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.150384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.411327 (E_RNA) where: Base-Base interactions energy: -325.593 where: short stacking energy: -110.296 Base-Backbone interact. energy: 2.522 local terms energy: -117.339434 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -25.581 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: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -417.087057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.087057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.054926 (E_RNA) where: Base-Base interactions energy: -305.313 where: short stacking energy: -112.628 Base-Backbone interact. energy: 9.150 local terms energy: -124.892125 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -29.339 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: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -397.910241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.910241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.346868 (E_RNA) where: Base-Base interactions energy: -288.477 where: short stacking energy: -98.221 Base-Backbone interact. energy: -0.451 local terms energy: -118.418290 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 9.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -609.799454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.799454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.987385 (E_RNA) where: Base-Base interactions energy: -444.042 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.000 local terms energy: -165.945275 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -599.679580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.679580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.124303 (E_RNA) where: Base-Base interactions energy: -440.008 where: short stacking energy: -172.078 Base-Backbone interact. energy: -0.000 local terms energy: -160.115702 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -49.655 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: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -561.504606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.504606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.258931 (E_RNA) where: Base-Base interactions energy: -413.903 where: short stacking energy: -152.080 Base-Backbone interact. energy: 1.694 local terms energy: -150.050151 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -579.906004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.906004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165956 (E_RNA) where: Base-Base interactions energy: -418.000 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.129 local terms energy: -162.037545 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -564.480726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.480726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.696922 (E_RNA) where: Base-Base interactions energy: -418.074 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.361 local terms energy: -146.261320 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -512.860007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.860007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.631676 (E_RNA) where: Base-Base interactions energy: -384.900 where: short stacking energy: -142.671 Base-Backbone interact. energy: -0.515 local terms energy: -129.216222 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -32.851 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: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -442.408123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.408123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.141065 (E_RNA) where: Base-Base interactions energy: -335.319 where: short stacking energy: -125.558 Base-Backbone interact. energy: -1.047 local terms energy: -112.775055 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -453.214756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.214756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.262272 (E_RNA) where: Base-Base interactions energy: -350.078 where: short stacking energy: -111.678 Base-Backbone interact. energy: 0.527 local terms energy: -105.987883 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -439.023732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.023732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.671693 (E_RNA) where: Base-Base interactions energy: -324.230 where: short stacking energy: -112.018 Base-Backbone interact. energy: 5.156 local terms energy: -123.598049 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -29.814 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: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -399.027962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.027962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.665127 (E_RNA) where: Base-Base interactions energy: -300.268 where: short stacking energy: -114.173 Base-Backbone interact. energy: -0.607 local terms energy: -105.789511 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -608.350376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.350376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.482441 (E_RNA) where: Base-Base interactions energy: -443.372 where: short stacking energy: -171.106 Base-Backbone interact. energy: 0.570 local terms energy: -165.680959 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -601.852255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.852255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.020936 (E_RNA) where: Base-Base interactions energy: -443.490 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.004 local terms energy: -159.712773 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -587.822719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.822719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.369275 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.163 local terms energy: -161.241432 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -50.675 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: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -549.814408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.814408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.889141 (E_RNA) where: Base-Base interactions energy: -404.424 where: short stacking energy: -147.468 Base-Backbone interact. energy: 3.221 local terms energy: -148.686110 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -41.091 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: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -555.189520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.189520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.699014 (E_RNA) where: Base-Base interactions energy: -409.029 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.700 local terms energy: -150.189046 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.219 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -519.691659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.691659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.494932 (E_RNA) where: Base-Base interactions energy: -384.240 where: short stacking energy: -143.893 Base-Backbone interact. energy: -0.179 local terms energy: -137.075887 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -32.654 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: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -429.712900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.712900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.146165 (E_RNA) where: Base-Base interactions energy: -324.573 where: short stacking energy: -116.511 Base-Backbone interact. energy: 0.019 local terms energy: -111.592376 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -445.188390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.188390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.645748 (E_RNA) where: Base-Base interactions energy: -342.700 where: short stacking energy: -117.613 Base-Backbone interact. energy: 2.267 local terms energy: -109.212728 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -471.415089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.415089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.052344 (E_RNA) where: Base-Base interactions energy: -346.429 where: short stacking energy: -125.951 Base-Backbone interact. energy: -1.174 local terms energy: -125.449135 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -36.901 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: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -388.850254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.850254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.876582 (E_RNA) where: Base-Base interactions energy: -306.627 where: short stacking energy: -114.312 Base-Backbone interact. energy: 5.707 local terms energy: -94.956939 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -604.152336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.152336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.320023 (E_RNA) where: Base-Base interactions energy: -443.226 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.002 local terms energy: -161.091098 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -590.850926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.850926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.667090 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.084 local terms energy: -158.630457 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -52.169 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: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -603.964546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.964546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.587151 (E_RNA) where: Base-Base interactions energy: -443.286 where: short stacking energy: -174.380 Base-Backbone interact. energy: -0.000 local terms energy: -162.277947 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -568.332333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.332333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.786497 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.374 local terms energy: -145.426292 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.396 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -544.832753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.832753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.693706 (E_RNA) where: Base-Base interactions energy: -404.648 where: short stacking energy: -150.375 Base-Backbone interact. energy: 0.390 local terms energy: -141.435850 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -513.353071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.353071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.232497 (E_RNA) where: Base-Base interactions energy: -392.094 where: short stacking energy: -129.982 Base-Backbone interact. energy: -0.657 local terms energy: -121.481602 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -443.526691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.526691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.478114 (E_RNA) where: Base-Base interactions energy: -332.817 where: short stacking energy: -120.359 Base-Backbone interact. energy: -2.024 local terms energy: -113.637057 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 4.951 (S_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: 157 Temperature: 1.250000 Total energy: -484.152005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.152005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.185154 (E_RNA) where: Base-Base interactions energy: -359.484 where: short stacking energy: -127.344 Base-Backbone interact. energy: 0.648 local terms energy: -126.584396 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -419.959918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.959918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.927505 (E_RNA) where: Base-Base interactions energy: -326.219 where: short stacking energy: -113.633 Base-Backbone interact. energy: -0.800 local terms energy: -100.012652 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -384.077229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.077229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.160286 (E_RNA) where: Base-Base interactions energy: -296.118 where: short stacking energy: -96.387 Base-Backbone interact. energy: 0.916 local terms energy: -95.958557 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 7.083 (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: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -599.265167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.265167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.712924 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.848 local terms energy: -165.565853 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -49.119 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: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -600.557332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.557332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.985441 (E_RNA) where: Base-Base interactions energy: -435.502 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.011 local terms energy: -165.472557 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -595.169794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.169794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.315318 (E_RNA) where: Base-Base interactions energy: -432.313 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.166 local terms energy: -162.835578 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -566.766036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.766036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.147397 (E_RNA) where: Base-Base interactions energy: -421.374 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.462 local terms energy: -146.675652 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -547.845569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.845569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.255906 (E_RNA) where: Base-Base interactions energy: -420.439 where: short stacking energy: -149.457 Base-Backbone interact. energy: -1.097 local terms energy: -126.719081 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -510.528596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.528596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.933263 (E_RNA) where: Base-Base interactions energy: -376.508 where: short stacking energy: -134.173 Base-Backbone interact. energy: -0.351 local terms energy: -134.073785 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -506.950202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.950202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.802867 (E_RNA) where: Base-Base interactions energy: -378.969 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.328 local terms energy: -128.847438 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -416.374328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.374328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.200507 (E_RNA) where: Base-Base interactions energy: -315.205 where: short stacking energy: -114.959 Base-Backbone interact. energy: 2.464 local terms energy: -111.459311 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -386.348110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.348110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.274471 (E_RNA) where: Base-Base interactions energy: -299.712 where: short stacking energy: -117.249 Base-Backbone interact. energy: -0.144 local terms energy: -98.418978 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 11.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -416.099168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.099168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.551338 (E_RNA) where: Base-Base interactions energy: -317.554 where: short stacking energy: -110.383 Base-Backbone interact. energy: 6.696 local terms energy: -107.692966 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 2.452 (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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -606.660421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.660421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.790020 (E_RNA) where: Base-Base interactions energy: -440.090 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.220 local terms energy: -166.480118 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -594.926071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.237368 (E_RNA) where: Base-Base interactions energy: -429.008 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.007 local terms energy: -166.309732 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -592.494971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.494971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.748799 (E_RNA) where: Base-Base interactions energy: -434.564 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.639 local terms energy: -157.545555 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -551.336446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.336446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.637699 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -150.840 Base-Backbone interact. energy: 0.883 local terms energy: -146.356394 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -553.854686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.854686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.984730 (E_RNA) where: Base-Base interactions energy: -398.458 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.245 local terms energy: -155.282155 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -506.437186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.437186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.550214 (E_RNA) where: Base-Base interactions energy: -370.008 where: short stacking energy: -138.254 Base-Backbone interact. energy: -0.002 local terms energy: -137.540188 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -40.676 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: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -508.185569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.185569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.538772 (E_RNA) where: Base-Base interactions energy: -374.737 where: short stacking energy: -137.801 Base-Backbone interact. energy: 3.521 local terms energy: -139.322272 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -37.056 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: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -435.124801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.124801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.308965 (E_RNA) where: Base-Base interactions energy: -330.916 where: short stacking energy: -111.860 Base-Backbone interact. energy: -0.251 local terms energy: -108.141444 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -390.701481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.701481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.692600 (E_RNA) where: Base-Base interactions energy: -283.925 where: short stacking energy: -96.071 Base-Backbone interact. energy: -0.365 local terms energy: -115.402398 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 8.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -430.971494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.971494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.471309 (E_RNA) where: Base-Base interactions energy: -333.108 where: short stacking energy: -127.081 Base-Backbone interact. energy: 2.175 local terms energy: -105.537598 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -607.866731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.866731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.278389 (E_RNA) where: Base-Base interactions energy: -445.811 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.239 local terms energy: -162.228219 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -591.695743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.695743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.019319 (E_RNA) where: Base-Base interactions energy: -429.518 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.028 local terms energy: -162.473069 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -585.118736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.118736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.420923 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.001 local terms energy: -149.422172 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -558.443845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.443845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.004344 (E_RNA) where: Base-Base interactions energy: -416.662 where: short stacking energy: -148.632 Base-Backbone interact. energy: -0.573 local terms energy: -141.769253 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -568.632492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.632492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.040480 (E_RNA) where: Base-Base interactions energy: -415.178 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.587 local terms energy: -153.275973 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -45.296 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: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -506.406142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.406142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.489923 (E_RNA) where: Base-Base interactions energy: -367.714 where: short stacking energy: -143.432 Base-Backbone interact. energy: -0.763 local terms energy: -140.012436 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -36.521 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: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -515.203849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.203849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.369241 (E_RNA) where: Base-Base interactions energy: -375.744 where: short stacking energy: -137.497 Base-Backbone interact. energy: -0.074 local terms energy: -140.551677 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -38.758 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: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -436.550185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.550185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.421182 (E_RNA) where: Base-Base interactions energy: -327.269 where: short stacking energy: -115.982 Base-Backbone interact. energy: -0.425 local terms energy: -114.726716 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 5.871 (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: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -422.966903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.966903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.408033 (E_RNA) where: Base-Base interactions energy: -323.957 where: short stacking energy: -108.214 Base-Backbone interact. energy: 1.673 local terms energy: -107.643986 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -364.826378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.826378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.878038 (E_RNA) where: Base-Base interactions energy: -273.008 where: short stacking energy: -87.612 Base-Backbone interact. energy: 3.334 local terms energy: -112.661051 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 14.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -612.303308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.303308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.446663 (E_RNA) where: Base-Base interactions energy: -445.001 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.001 local terms energy: -167.444963 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -592.515999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.515999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.580095 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.002 local terms energy: -159.859723 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -594.075816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.075816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.798103 (E_RNA) where: Base-Base interactions energy: -441.005 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.096 local terms energy: -153.765411 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -564.564605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.564605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.944981 (E_RNA) where: Base-Base interactions energy: -413.824 where: short stacking energy: -145.866 Base-Backbone interact. energy: -0.396 local terms energy: -150.754520 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -535.748949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.748949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.251835 (E_RNA) where: Base-Base interactions energy: -389.095 where: short stacking energy: -143.228 Base-Backbone interact. energy: 0.362 local terms energy: -147.518731 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -39.081 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: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -530.251269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.251269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.681522 (E_RNA) where: Base-Base interactions energy: -397.053 where: short stacking energy: -143.670 Base-Backbone interact. energy: 1.901 local terms energy: -136.529526 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -508.249693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.249693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.133724 (E_RNA) where: Base-Base interactions energy: -375.060 where: short stacking energy: -134.855 Base-Backbone interact. energy: -0.293 local terms energy: -136.780603 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -418.163320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.163320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.551808 (E_RNA) where: Base-Base interactions energy: -311.130 where: short stacking energy: -108.691 Base-Backbone interact. energy: 0.701 local terms energy: -112.248875 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -425.114778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.114778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.705008 (E_RNA) where: Base-Base interactions energy: -318.874 where: short stacking energy: -113.559 Base-Backbone interact. energy: 1.206 local terms energy: -112.036859 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -29.087 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: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -373.590476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.590476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.577105 (E_RNA) where: Base-Base interactions energy: -290.127 where: short stacking energy: -93.448 Base-Backbone interact. energy: 7.618 local terms energy: -95.067911 where: bonds (distance) C4'-P energy: -9.112 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -20.020 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: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -611.267961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.267961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.424363 (E_RNA) where: Base-Base interactions energy: -446.290 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.239 local terms energy: -164.895062 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -606.355429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.355429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.916449 (E_RNA) where: Base-Base interactions energy: -442.672 where: short stacking energy: -176.830 Base-Backbone interact. energy: -0.240 local terms energy: -164.005002 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -595.382875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.382875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.801497 (E_RNA) where: Base-Base interactions energy: -439.031 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.487 local terms energy: -156.374307 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -567.591128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.591128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.748634 (E_RNA) where: Base-Base interactions energy: -420.483 where: short stacking energy: -156.725 Base-Backbone interact. energy: -0.207 local terms energy: -147.059475 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -537.774788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.774788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.813894 (E_RNA) where: Base-Base interactions energy: -394.948 where: short stacking energy: -142.543 Base-Backbone interact. energy: -1.530 local terms energy: -142.335761 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -535.427533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.427533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.528347 (E_RNA) where: Base-Base interactions energy: -397.481 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.269 local terms energy: -139.778205 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -508.024910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.024910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.862053 (E_RNA) where: Base-Base interactions energy: -378.689 where: short stacking energy: -141.573 Base-Backbone interact. energy: 2.341 local terms energy: -134.514695 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -38.435 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: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -418.653233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.653233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.061313 (E_RNA) where: Base-Base interactions energy: -317.928 where: short stacking energy: -111.285 Base-Backbone interact. energy: 4.336 local terms energy: -108.468574 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -26.479 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: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -444.586192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.586192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.899118 (E_RNA) where: Base-Base interactions energy: -337.272 where: short stacking energy: -118.371 Base-Backbone interact. energy: 8.874 local terms energy: -118.500292 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -28.199 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: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -372.429459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.429459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.280726 (E_RNA) where: Base-Base interactions energy: -281.381 where: short stacking energy: -95.204 Base-Backbone interact. energy: 0.820 local terms energy: -104.719557 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 12.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -607.074036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.074036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.415744 (E_RNA) where: Base-Base interactions energy: -444.480 where: short stacking energy: -174.088 Base-Backbone interact. energy: -0.001 local terms energy: -162.935080 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -48.483 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: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -602.643102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.643102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.872170 (E_RNA) where: Base-Base interactions energy: -445.862 where: short stacking energy: -173.272 Base-Backbone interact. energy: -0.289 local terms energy: -156.721270 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -48.129 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: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -591.710820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.710820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.111395 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.004 local terms energy: -164.696580 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -52.910 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -577.875474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.875474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.169791 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -159.097 Base-Backbone interact. energy: -1.081 local terms energy: -147.894242 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -528.920782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.920782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.655870 (E_RNA) where: Base-Base interactions energy: -394.968 where: short stacking energy: -141.889 Base-Backbone interact. energy: -2.309 local terms energy: -135.378978 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -505.937218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.937218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.163118 (E_RNA) where: Base-Base interactions energy: -380.486 where: short stacking energy: -136.930 Base-Backbone interact. energy: -0.445 local terms energy: -127.232054 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -499.496659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.496659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.234176 (E_RNA) where: Base-Base interactions energy: -378.559 where: short stacking energy: -134.511 Base-Backbone interact. energy: 0.168 local terms energy: -122.844040 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -37.630 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: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -457.894891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.894891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.971679 (E_RNA) where: Base-Base interactions energy: -353.259 where: short stacking energy: -124.353 Base-Backbone interact. energy: 5.659 local terms energy: -120.371489 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 10.077 (S_DIST_RNA) chem. 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: -399.109971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.109971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.353073 (E_RNA) where: Base-Base interactions energy: -306.193 where: short stacking energy: -109.050 Base-Backbone interact. energy: -0.419 local terms energy: -99.779559 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -367.096573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.096573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.828981 (E_RNA) where: Base-Base interactions energy: -275.825 where: short stacking energy: -101.864 Base-Backbone interact. energy: 6.351 local terms energy: -113.355159 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 15.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -599.118358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.118358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.570720 (E_RNA) where: Base-Base interactions energy: -441.154 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.031 local terms energy: -158.385447 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -605.093108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.093108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.467833 (E_RNA) where: Base-Base interactions energy: -437.720 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.019 local terms energy: -167.961565 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -586.426833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.426833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.582137 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.003 local terms energy: -160.928311 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -570.577164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.577164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.803626 (E_RNA) where: Base-Base interactions energy: -423.186 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.450 local terms energy: -147.167996 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -526.889898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.889898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.440551 (E_RNA) where: Base-Base interactions energy: -375.416 where: short stacking energy: -137.285 Base-Backbone interact. energy: -0.047 local terms energy: -154.977802 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -39.935 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: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -524.012870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.012870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.063658 (E_RNA) where: Base-Base interactions energy: -387.012 where: short stacking energy: -141.437 Base-Backbone interact. energy: 1.626 local terms energy: -139.677823 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -514.997769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.997769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.791875 (E_RNA) where: Base-Base interactions energy: -376.285 where: short stacking energy: -127.468 Base-Backbone interact. energy: 0.512 local terms energy: -140.019435 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -448.461404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.461404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.362081 (E_RNA) where: Base-Base interactions energy: -340.253 where: short stacking energy: -118.579 Base-Backbone interact. energy: 1.736 local terms energy: -114.844869 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -421.018579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.018579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.675268 (E_RNA) where: Base-Base interactions energy: -310.273 where: short stacking energy: -104.405 Base-Backbone interact. energy: -0.808 local terms energy: -116.417487 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -377.453618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.453618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.094074 (E_RNA) where: Base-Base interactions energy: -307.807 where: short stacking energy: -116.058 Base-Backbone interact. energy: 6.373 local terms energy: -95.660382 where: bonds (distance) C4'-P energy: -10.235 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 19.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -616.612765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.612765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.982979 (E_RNA) where: Base-Base interactions energy: -450.427 where: short stacking energy: -174.540 Base-Backbone interact. energy: -0.006 local terms energy: -166.550750 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -50.533 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: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -597.678413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.678413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.855334 (E_RNA) where: Base-Base interactions energy: -435.813 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.001 local terms energy: -162.101289 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -594.317308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.317308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.650901 (E_RNA) where: Base-Base interactions energy: -431.497 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.005 local terms energy: -163.148818 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.541 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: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -541.433512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.433512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.463164 (E_RNA) where: Base-Base interactions energy: -401.011 where: short stacking energy: -148.542 Base-Backbone interact. energy: -0.549 local terms energy: -142.902759 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -568.325097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.325097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.910582 (E_RNA) where: Base-Base interactions energy: -421.742 where: short stacking energy: -154.192 Base-Backbone interact. energy: -0.654 local terms energy: -146.514357 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -527.466905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.466905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.489113 (E_RNA) where: Base-Base interactions energy: -392.316 where: short stacking energy: -140.029 Base-Backbone interact. energy: -0.528 local terms energy: -135.645716 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -39.890 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: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -509.018553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.018553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.343107 (E_RNA) where: Base-Base interactions energy: -392.005 where: short stacking energy: -145.403 Base-Backbone interact. energy: 0.138 local terms energy: -117.475718 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -418.629177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.629177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.853372 (E_RNA) where: Base-Base interactions energy: -310.208 where: short stacking energy: -102.642 Base-Backbone interact. energy: 6.961 local terms energy: -119.605496 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 4.224 (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: 165 Temperature: 1.300000 Total energy: -455.888942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.888942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.762322 (E_RNA) where: Base-Base interactions energy: -345.485 where: short stacking energy: -118.304 Base-Backbone interact. energy: 2.243 local terms energy: -118.521019 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -26.878 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: 165 Temperature: 1.350000 Total energy: -377.477963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.477963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.889196 (E_RNA) where: Base-Base interactions energy: -282.128 where: short stacking energy: -110.660 Base-Backbone interact. energy: -0.528 local terms energy: -109.232860 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 14.411 (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: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -614.072702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.072702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.267968 (E_RNA) where: Base-Base interactions energy: -445.770 where: short stacking energy: -175.444 Base-Backbone interact. energy: -0.002 local terms energy: -168.496051 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -594.428546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.428546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.742531 (E_RNA) where: Base-Base interactions energy: -441.042 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.004 local terms energy: -155.409141 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -587.259562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.259562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609980 (E_RNA) where: Base-Base interactions energy: -425.124 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.000 local terms energy: -162.485891 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -539.875370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.875370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.695243 (E_RNA) where: Base-Base interactions energy: -410.091 where: short stacking energy: -157.239 Base-Backbone interact. energy: 3.383 local terms energy: -135.986800 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -43.190 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: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -565.371082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.371082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.923240 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.754 local terms energy: -153.020821 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -525.455790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.455790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.596062 (E_RNA) where: Base-Base interactions energy: -391.963 where: short stacking energy: -151.014 Base-Backbone interact. energy: -1.071 local terms energy: -135.562658 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -38.558 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -516.948697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.948697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.398243 (E_RNA) where: Base-Base interactions energy: -386.408 where: short stacking energy: -143.918 Base-Backbone interact. energy: 0.180 local terms energy: -131.170130 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -40.928 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: 166 Temperature: 1.250000 Total energy: -419.088896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.088896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.598316 (E_RNA) where: Base-Base interactions energy: -320.581 where: short stacking energy: -114.175 Base-Backbone interact. energy: 0.542 local terms energy: -102.559378 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -443.203761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.203761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.423475 (E_RNA) where: Base-Base interactions energy: -331.040 where: short stacking energy: -115.814 Base-Backbone interact. energy: 1.962 local terms energy: -117.345326 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -26.035 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: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -404.612209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.612209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.561065 (E_RNA) where: Base-Base interactions energy: -313.527 where: short stacking energy: -110.971 Base-Backbone interact. energy: -0.203 local terms energy: -97.830790 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 6.949 (S_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: 167 Temperature: 0.900000 Total energy: -613.231873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.231873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.501621 (E_RNA) where: Base-Base interactions energy: -446.260 where: short stacking energy: -174.729 Base-Backbone interact. energy: -0.007 local terms energy: -167.235020 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -610.173769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.173769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.466882 (E_RNA) where: Base-Base interactions energy: -444.348 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.001 local terms energy: -166.554584 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -584.836067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.836067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.059093 (E_RNA) where: Base-Base interactions energy: -434.301 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.003 local terms energy: -152.213343 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -579.147901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.147901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.348798 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.499 local terms energy: -154.669267 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -45.215 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: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -533.031341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.031341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.589107 (E_RNA) where: Base-Base interactions energy: -404.762 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.704 local terms energy: -128.123077 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -534.559639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.559639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.590093 (E_RNA) where: Base-Base interactions energy: -396.989 where: short stacking energy: -139.623 Base-Backbone interact. energy: -2.041 local terms energy: -136.559742 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -34.298 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -516.196008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.196008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.871954 (E_RNA) where: Base-Base interactions energy: -381.154 where: short stacking energy: -145.331 Base-Backbone interact. energy: 1.771 local terms energy: -137.489076 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -434.698199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.698199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.783901 (E_RNA) where: Base-Base interactions energy: -321.943 where: short stacking energy: -112.076 Base-Backbone interact. energy: 0.829 local terms energy: -117.670295 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -414.120726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.120726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.958700 (E_RNA) where: Base-Base interactions energy: -311.236 where: short stacking energy: -109.007 Base-Backbone interact. energy: -0.660 local terms energy: -108.062518 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 5.838 (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: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -400.792828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.792828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.513669 (E_RNA) where: Base-Base interactions energy: -325.250 where: short stacking energy: -112.628 Base-Backbone interact. energy: 2.473 local terms energy: -82.736795 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -7.558 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -605.334923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.334923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.849285 (E_RNA) where: Base-Base interactions energy: -436.096 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.827 local terms energy: -168.926485 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -49.074 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: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -595.705759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.705759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.048377 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -171.294 Base-Backbone interact. energy: -0.125 local terms energy: -163.042730 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.880 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: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -567.389755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.389755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.844204 (E_RNA) where: Base-Base interactions energy: -416.851 where: short stacking energy: -147.371 Base-Backbone interact. energy: -0.790 local terms energy: -150.202794 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -576.145946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.145946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.495686 (E_RNA) where: Base-Base interactions energy: -426.030 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.291 local terms energy: -150.174723 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -527.104720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.104720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.828578 (E_RNA) where: Base-Base interactions energy: -392.801 where: short stacking energy: -148.728 Base-Backbone interact. energy: 2.910 local terms energy: -137.937522 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -535.353781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.353781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.217804 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -148.914 Base-Backbone interact. energy: -0.110 local terms energy: -140.378563 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -41.174 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: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -519.800309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.800309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.165145 (E_RNA) where: Base-Base interactions energy: -386.884 where: short stacking energy: -139.233 Base-Backbone interact. energy: -0.957 local terms energy: -132.324302 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -441.516676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.516676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.542187 (E_RNA) where: Base-Base interactions energy: -330.610 where: short stacking energy: -119.739 Base-Backbone interact. energy: 4.916 local terms energy: -119.848581 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -29.046 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: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -445.989796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.989796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.835464 (E_RNA) where: Base-Base interactions energy: -335.780 where: short stacking energy: -110.654 Base-Backbone interact. energy: 2.883 local terms energy: -114.938597 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -24.634 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: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -406.998685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.998685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.063309 (E_RNA) where: Base-Base interactions energy: -311.800 where: short stacking energy: -108.396 Base-Backbone interact. energy: -0.971 local terms energy: -103.292002 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -602.661582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.661582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.954925 (E_RNA) where: Base-Base interactions energy: -450.581 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.001 local terms energy: -152.372928 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -50.306 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: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -606.360647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.360647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.645462 (E_RNA) where: Base-Base interactions energy: -440.557 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.009 local terms energy: -166.078889 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -570.326249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.326249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.468570 (E_RNA) where: Base-Base interactions energy: -422.548 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.420 local terms energy: -147.500784 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -571.260787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.260787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.589380 (E_RNA) where: Base-Base interactions energy: -428.452 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.001 local terms energy: -143.136969 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -544.488267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.488267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.800415 (E_RNA) where: Base-Base interactions energy: -400.183 where: short stacking energy: -149.418 Base-Backbone interact. energy: -0.921 local terms energy: -143.695696 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -522.866177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.866177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.736687 (E_RNA) where: Base-Base interactions energy: -387.446 where: short stacking energy: -138.250 Base-Backbone interact. energy: 0.106 local terms energy: -137.396854 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -526.004504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.004504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.696173 (E_RNA) where: Base-Base interactions energy: -389.594 where: short stacking energy: -143.373 Base-Backbone interact. energy: -0.629 local terms energy: -136.473249 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -455.001581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.001581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.500776 (E_RNA) where: Base-Base interactions energy: -341.843 where: short stacking energy: -120.440 Base-Backbone interact. energy: 0.765 local terms energy: -121.479321 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -419.705564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.705564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.923404 (E_RNA) where: Base-Base interactions energy: -318.252 where: short stacking energy: -109.045 Base-Backbone interact. energy: 5.835 local terms energy: -116.506730 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 9.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -437.980570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.980570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.703414 (E_RNA) where: Base-Base interactions energy: -327.704 where: short stacking energy: -127.251 Base-Backbone interact. energy: -0.588 local terms energy: -120.411330 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 10.723 (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: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -612.058709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.058709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.366396 (E_RNA) where: Base-Base interactions energy: -448.473 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.007 local terms energy: -163.886785 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -596.784287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.784287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.498892 (E_RNA) where: Base-Base interactions energy: -438.851 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.001 local terms energy: -158.646938 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -585.506332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.506332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.765088 (E_RNA) where: Base-Base interactions energy: -434.904 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.240 local terms energy: -151.274621 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -570.972711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.972711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.144630 (E_RNA) where: Base-Base interactions energy: -424.560 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.307 local terms energy: -146.277542 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -531.078528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.078528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.870965 (E_RNA) where: Base-Base interactions energy: -391.468 where: short stacking energy: -147.716 Base-Backbone interact. energy: 2.515 local terms energy: -143.917743 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -37.679 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: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -533.782673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.782673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.179000 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -144.650 Base-Backbone interact. energy: 0.506 local terms energy: -132.904700 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -525.344345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.344345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.044513 (E_RNA) where: Base-Base interactions energy: -388.571 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.055 local terms energy: -138.417979 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -453.196433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.196433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.382040 (E_RNA) where: Base-Base interactions energy: -338.757 where: short stacking energy: -122.277 Base-Backbone interact. energy: 0.959 local terms energy: -121.352953 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -418.904791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.904791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.996948 (E_RNA) where: Base-Base interactions energy: -316.320 where: short stacking energy: -108.936 Base-Backbone interact. energy: 2.969 local terms energy: -112.646321 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -25.415 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -429.162748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.162748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.109043 (E_RNA) where: Base-Base interactions energy: -323.091 where: short stacking energy: -116.172 Base-Backbone interact. energy: -0.372 local terms energy: -119.646761 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 13.946 (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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -600.577403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.577403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.371533 (E_RNA) where: Base-Base interactions energy: -440.225 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.002 local terms energy: -161.145060 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -599.699358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.699358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.778314 (E_RNA) where: Base-Base interactions energy: -437.756 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.001 local terms energy: -162.021657 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -585.135857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.135857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.494316 (E_RNA) where: Base-Base interactions energy: -427.526 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.004 local terms energy: -157.963973 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -537.870381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.870381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.211194 (E_RNA) where: Base-Base interactions energy: -402.377 where: short stacking energy: -149.226 Base-Backbone interact. energy: 0.327 local terms energy: -138.161538 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -562.140796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.140796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.680263 (E_RNA) where: Base-Base interactions energy: -410.110 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.197 local terms energy: -152.599705 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -540.562897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.562897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.674271 (E_RNA) where: Base-Base interactions energy: -393.984 where: short stacking energy: -150.505 Base-Backbone interact. energy: -0.093 local terms energy: -147.597873 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -40.245 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: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -519.454506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.454506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.733416 (E_RNA) where: Base-Base interactions energy: -400.049 where: short stacking energy: -150.428 Base-Backbone interact. energy: 2.472 local terms energy: -123.156628 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -414.141586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.141586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.863794 (E_RNA) where: Base-Base interactions energy: -314.319 where: short stacking energy: -109.366 Base-Backbone interact. energy: -1.188 local terms energy: -111.355887 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 12.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -431.009386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.009386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.293274 (E_RNA) where: Base-Base interactions energy: -326.693 where: short stacking energy: -119.095 Base-Backbone interact. energy: 0.010 local terms energy: -108.610035 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -412.324136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.324136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.488574 (E_RNA) where: Base-Base interactions energy: -302.135 where: short stacking energy: -100.589 Base-Backbone interact. energy: -0.585 local terms energy: -116.768661 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -607.926298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.926298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.420108 (E_RNA) where: Base-Base interactions energy: -441.298 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.042 local terms energy: -167.080667 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -48.760 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: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -603.765507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.765507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.961574 (E_RNA) where: Base-Base interactions energy: -432.349 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.001 local terms energy: -171.846721 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -552.557653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.557653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.726944 (E_RNA) where: Base-Base interactions energy: -405.358 where: short stacking energy: -144.520 Base-Backbone interact. energy: 1.931 local terms energy: -150.300652 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -41.848 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: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -585.092382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.092382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.677624 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.041 local terms energy: -154.352600 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -537.237386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.237386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.887662 (E_RNA) where: Base-Base interactions energy: -395.624 where: short stacking energy: -147.983 Base-Backbone interact. energy: 0.273 local terms energy: -142.536774 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -42.885 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: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -549.882547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.882547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.269871 (E_RNA) where: Base-Base interactions energy: -407.691 where: short stacking energy: -148.184 Base-Backbone interact. energy: -0.165 local terms energy: -142.414431 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -512.570301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.570301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.894724 (E_RNA) where: Base-Base interactions energy: -378.447 where: short stacking energy: -134.184 Base-Backbone interact. energy: -1.558 local terms energy: -135.889781 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -428.536053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.536053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.690693 (E_RNA) where: Base-Base interactions energy: -316.943 where: short stacking energy: -103.575 Base-Backbone interact. energy: -0.479 local terms energy: -119.268112 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -441.414871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.414871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.814691 (E_RNA) where: Base-Base interactions energy: -336.222 where: short stacking energy: -111.031 Base-Backbone interact. energy: 3.365 local terms energy: -116.957357 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 8.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -424.448179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.448179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.188587 (E_RNA) where: Base-Base interactions energy: -311.383 where: short stacking energy: -92.860 Base-Backbone interact. energy: -0.412 local terms energy: -122.393049 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -30.441 Dist. restrs. and SS energy: 9.740 (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: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -605.308517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.308517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.477845 (E_RNA) where: Base-Base interactions energy: -449.766 where: short stacking energy: -172.411 Base-Backbone interact. energy: -0.042 local terms energy: -155.669788 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -596.790379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.790379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364689 (E_RNA) where: Base-Base interactions energy: -444.327 where: short stacking energy: -177.884 Base-Backbone interact. energy: -0.002 local terms energy: -153.035286 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -562.343187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.343187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.791849 (E_RNA) where: Base-Base interactions energy: -417.039 where: short stacking energy: -151.761 Base-Backbone interact. energy: -1.399 local terms energy: -144.354300 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -39.859 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: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -584.126892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.126892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.365544 (E_RNA) where: Base-Base interactions energy: -425.177 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.001 local terms energy: -159.799331 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -548.355061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.355061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.850432 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.142 local terms energy: -140.135667 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -518.694313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.694313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.023368 (E_RNA) where: Base-Base interactions energy: -394.528 where: short stacking energy: -142.029 Base-Backbone interact. energy: -2.131 local terms energy: -126.364957 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -39.197 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: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -540.390677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.390677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.766239 (E_RNA) where: Base-Base interactions energy: -394.926 where: short stacking energy: -146.296 Base-Backbone interact. energy: -0.226 local terms energy: -146.613798 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -43.888 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: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -442.360972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.360972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.753399 (E_RNA) where: Base-Base interactions energy: -331.585 where: short stacking energy: -114.548 Base-Backbone interact. energy: 1.248 local terms energy: -119.416706 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 7.392 (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: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -431.888274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.888274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.706624 (E_RNA) where: Base-Base interactions energy: -326.350 where: short stacking energy: -109.019 Base-Backbone interact. energy: 0.047 local terms energy: -111.404076 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -407.952438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.952438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.990249 (E_RNA) where: Base-Base interactions energy: -312.787 where: short stacking energy: -103.834 Base-Backbone interact. energy: -0.225 local terms energy: -99.978685 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -4.880 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -602.222250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.222250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.358561 (E_RNA) where: Base-Base interactions energy: -438.692 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.042 local terms energy: -163.624689 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -598.694902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.694902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.714230 (E_RNA) where: Base-Base interactions energy: -441.489 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.238 local terms energy: -156.986513 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -598.914020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.914020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.943842 (E_RNA) where: Base-Base interactions energy: -442.722 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.001 local terms energy: -156.220423 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -541.292293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.292293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.104077 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -158.315 Base-Backbone interact. energy: 0.272 local terms energy: -139.730884 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -528.835159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.835159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.457478 (E_RNA) where: Base-Base interactions energy: -393.023 where: short stacking energy: -141.813 Base-Backbone interact. energy: -0.617 local terms energy: -141.817625 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -547.507275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.507275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.873843 (E_RNA) where: Base-Base interactions energy: -402.956 where: short stacking energy: -152.881 Base-Backbone interact. energy: -0.063 local terms energy: -144.855455 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -42.234 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: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -548.699845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.699845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.066266 (E_RNA) where: Base-Base interactions energy: -405.383 where: short stacking energy: -151.679 Base-Backbone interact. energy: -0.015 local terms energy: -143.668385 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -42.298 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: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -459.890847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.890847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.768235 (E_RNA) where: Base-Base interactions energy: -345.308 where: short stacking energy: -120.411 Base-Backbone interact. energy: 2.596 local terms energy: -120.056568 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -414.929907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.929907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.420796 (E_RNA) where: Base-Base interactions energy: -310.832 where: short stacking energy: -112.647 Base-Backbone interact. energy: -0.555 local terms energy: -111.033032 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 7.491 (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: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -424.678055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.678055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.274172 (E_RNA) where: Base-Base interactions energy: -314.926 where: short stacking energy: -113.165 Base-Backbone interact. energy: 0.255 local terms energy: -115.603769 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -613.216655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.216655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.752117 (E_RNA) where: Base-Base interactions energy: -446.146 where: short stacking energy: -177.385 Base-Backbone interact. energy: -0.156 local terms energy: -167.449674 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -605.464829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.464829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.503037 (E_RNA) where: Base-Base interactions energy: -446.470 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.043 local terms energy: -158.989752 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -584.735826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.735826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.135966 (E_RNA) where: Base-Base interactions energy: -441.864 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.041 local terms energy: -143.230324 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -50.797 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: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -552.877599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.877599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.398662 (E_RNA) where: Base-Base interactions energy: -402.006 where: short stacking energy: -147.827 Base-Backbone interact. energy: -0.503 local terms energy: -151.889579 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -41.336 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: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -531.910433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.910433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.458483 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -149.690 Base-Backbone interact. energy: 1.363 local terms energy: -130.735895 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -40.870 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: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -556.008467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.008467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.842610 (E_RNA) where: Base-Base interactions energy: -415.309 where: short stacking energy: -154.409 Base-Backbone interact. energy: -0.002 local terms energy: -141.532191 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -529.399082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.399082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.281456 (E_RNA) where: Base-Base interactions energy: -400.689 where: short stacking energy: -147.653 Base-Backbone interact. energy: -0.076 local terms energy: -129.516314 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -43.258 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: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -454.841188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.841188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.455658 (E_RNA) where: Base-Base interactions energy: -351.193 where: short stacking energy: -118.919 Base-Backbone interact. energy: 0.312 local terms energy: -105.574875 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -433.563110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.563110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.010630 (E_RNA) where: Base-Base interactions energy: -331.780 where: short stacking energy: -106.393 Base-Backbone interact. energy: -0.041 local terms energy: -106.190166 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -436.828072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.828072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.853979 (E_RNA) where: Base-Base interactions energy: -343.619 where: short stacking energy: -120.617 Base-Backbone interact. energy: 3.284 local terms energy: -104.519210 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 8.026 (S_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: 176 Temperature: 0.900000 Total energy: -614.975886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.975886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.985181 (E_RNA) where: Base-Base interactions energy: -445.233 where: short stacking energy: -172.668 Base-Backbone interact. energy: -0.001 local terms energy: -169.751180 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -596.692122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.692122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.477203 (E_RNA) where: Base-Base interactions energy: -437.981 where: short stacking energy: -169.155 Base-Backbone interact. energy: -0.123 local terms energy: -159.373907 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.738 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: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -580.901215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.901215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.092985 (E_RNA) where: Base-Base interactions energy: -430.997 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.002 local terms energy: -150.521401 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -558.960699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.960699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.478870 (E_RNA) where: Base-Base interactions energy: -411.065 where: short stacking energy: -144.692 Base-Backbone interact. energy: 0.260 local terms energy: -148.673706 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -553.472564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.472564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.616006 (E_RNA) where: Base-Base interactions energy: -408.564 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.202 local terms energy: -145.042921 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -535.470939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.470939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.852794 (E_RNA) where: Base-Base interactions energy: -402.038 where: short stacking energy: -149.811 Base-Backbone interact. energy: 3.972 local terms energy: -137.786614 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -483.631027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.631027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.231908 (E_RNA) where: Base-Base interactions energy: -369.321 where: short stacking energy: -124.196 Base-Backbone interact. energy: -0.528 local terms energy: -114.382933 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -513.915199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.915199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.500872 (E_RNA) where: Base-Base interactions energy: -383.218 where: short stacking energy: -143.543 Base-Backbone interact. energy: 2.860 local terms energy: -134.143272 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -39.461 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: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -420.091175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.091175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.552422 (E_RNA) where: Base-Base interactions energy: -326.379 where: short stacking energy: -108.608 Base-Backbone interact. energy: 5.926 local terms energy: -106.552786 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -425.352066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.352066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.953607 (E_RNA) where: Base-Base interactions energy: -316.457 where: short stacking energy: -120.691 Base-Backbone interact. energy: 0.044 local terms energy: -113.540757 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -615.691670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.691670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.870349 (E_RNA) where: Base-Base interactions energy: -446.995 where: short stacking energy: -172.904 Base-Backbone interact. energy: -0.002 local terms energy: -168.873975 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -592.059104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.059104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.510331 (E_RNA) where: Base-Base interactions energy: -432.812 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.006 local terms energy: -159.692473 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -50.085 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: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -585.912811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.912811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.089331 (E_RNA) where: Base-Base interactions energy: -448.108 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.042 local terms energy: -137.939046 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -558.182705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.182705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767055 (E_RNA) where: Base-Base interactions energy: -417.007 where: short stacking energy: -155.694 Base-Backbone interact. energy: 2.246 local terms energy: -144.006422 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -553.545867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.545867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.166618 (E_RNA) where: Base-Base interactions energy: -409.306 where: short stacking energy: -157.249 Base-Backbone interact. energy: -0.294 local terms energy: -144.566422 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -44.854 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: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -540.849977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.849977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.128597 (E_RNA) where: Base-Base interactions energy: -403.967 where: short stacking energy: -146.568 Base-Backbone interact. energy: 3.488 local terms energy: -141.138479 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -479.466100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.466100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.712409 (E_RNA) where: Base-Base interactions energy: -367.548 where: short stacking energy: -133.027 Base-Backbone interact. energy: -0.672 local terms energy: -112.492704 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -518.436322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.436322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.218235 (E_RNA) where: Base-Base interactions energy: -388.870 where: short stacking energy: -142.094 Base-Backbone interact. energy: 0.968 local terms energy: -131.315478 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -39.253 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: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -418.130007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.130007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.702706 (E_RNA) where: Base-Base interactions energy: -310.118 where: short stacking energy: -100.192 Base-Backbone interact. energy: 0.091 local terms energy: -113.676113 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -28.846 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: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -421.710382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.710382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.593362 (E_RNA) where: Base-Base interactions energy: -316.316 where: short stacking energy: -108.574 Base-Backbone interact. energy: -0.220 local terms energy: -110.056769 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -28.066 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: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -606.683457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.683457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.931240 (E_RNA) where: Base-Base interactions energy: -445.616 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.001 local terms energy: -161.515368 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -605.188826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.188826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.332591 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.002 local terms energy: -165.538790 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -599.304717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.304717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.512789 (E_RNA) where: Base-Base interactions energy: -435.314 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.002 local terms energy: -164.196369 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -552.089767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.089767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.650456 (E_RNA) where: Base-Base interactions energy: -412.341 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.585 local terms energy: -139.723940 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -543.119569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.119569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.439334 (E_RNA) where: Base-Base interactions energy: -401.866 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.177 local terms energy: -142.396386 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -44.517 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -519.372457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.372457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.311693 (E_RNA) where: Base-Base interactions energy: -383.255 where: short stacking energy: -142.212 Base-Backbone interact. energy: -1.687 local terms energy: -135.650609 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -523.972004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.972004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.345744 (E_RNA) where: Base-Base interactions energy: -398.069 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.202 local terms energy: -126.074241 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -41.291 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: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -478.193455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.193455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.106426 (E_RNA) where: Base-Base interactions energy: -364.673 where: short stacking energy: -129.129 Base-Backbone interact. energy: 2.048 local terms energy: -117.481265 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -30.551 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: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -425.538818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.538818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.887315 (E_RNA) where: Base-Base interactions energy: -320.448 where: short stacking energy: -104.971 Base-Backbone interact. energy: -0.024 local terms energy: -110.415865 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -421.415418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.415418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.100861 (E_RNA) where: Base-Base interactions energy: -320.469 where: short stacking energy: -121.193 Base-Backbone interact. energy: 3.443 local terms energy: -115.075220 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 10.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -598.156646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.156646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.369749 (E_RNA) where: Base-Base interactions energy: -437.994 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.005 local terms energy: -160.491029 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -610.965739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.965739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.280885 (E_RNA) where: Base-Base interactions energy: -442.855 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.001 local terms energy: -168.424039 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -595.343266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.343266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.603328 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.287 local terms energy: -164.718111 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -562.992527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.992527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335694 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.284 local terms energy: -146.516682 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -541.009974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.009974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.869356 (E_RNA) where: Base-Base interactions energy: -413.948 where: short stacking energy: -153.963 Base-Backbone interact. energy: -1.492 local terms energy: -126.430239 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -534.014895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.014895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.213208 (E_RNA) where: Base-Base interactions energy: -402.648 where: short stacking energy: -149.833 Base-Backbone interact. energy: -0.220 local terms energy: -131.345839 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -516.893145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.893145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.095701 (E_RNA) where: Base-Base interactions energy: -382.759 where: short stacking energy: -137.873 Base-Backbone interact. energy: -2.222 local terms energy: -133.683280 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -471.560977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.560977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.608261 (E_RNA) where: Base-Base interactions energy: -358.167 where: short stacking energy: -133.418 Base-Backbone interact. energy: -1.393 local terms energy: -118.048489 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 6.047 (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: 179 Temperature: 1.300000 Total energy: -402.300028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.300028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.510549 (E_RNA) where: Base-Base interactions energy: -300.727 where: short stacking energy: -106.997 Base-Backbone interact. energy: 0.057 local terms energy: -112.663434 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 10.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -444.095608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.095608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.701852 (E_RNA) where: Base-Base interactions energy: -334.249 where: short stacking energy: -111.105 Base-Backbone interact. energy: 2.445 local terms energy: -119.898677 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -615.724619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.724619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.820852 (E_RNA) where: Base-Base interactions energy: -445.767 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.004 local terms energy: -170.049825 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -597.715004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.715004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.999188 (E_RNA) where: Base-Base interactions energy: -431.381 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.002 local terms energy: -166.870776 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -592.425786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.425786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.667811 (E_RNA) where: Base-Base interactions energy: -433.669 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.590 local terms energy: -158.408539 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -570.114344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.114344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.516195 (E_RNA) where: Base-Base interactions energy: -422.878 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.067 local terms energy: -147.570780 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -542.003606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.003606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.713748 (E_RNA) where: Base-Base interactions energy: -403.351 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.061 local terms energy: -139.301952 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -527.110025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.110025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.320933 (E_RNA) where: Base-Base interactions energy: -385.771 where: short stacking energy: -144.479 Base-Backbone interact. energy: 0.497 local terms energy: -146.046224 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -39.453 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: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -517.293355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.293355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.968484 (E_RNA) where: Base-Base interactions energy: -391.101 where: short stacking energy: -141.107 Base-Backbone interact. energy: -1.031 local terms energy: -127.836752 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -479.682774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.682774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.647908 (E_RNA) where: Base-Base interactions energy: -365.638 where: short stacking energy: -134.568 Base-Backbone interact. energy: 3.592 local terms energy: -118.602039 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -31.159 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: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -440.783581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.783581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.843009 (E_RNA) where: Base-Base interactions energy: -327.530 where: short stacking energy: -110.038 Base-Backbone interact. energy: 1.114 local terms energy: -119.426779 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -27.578 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: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -410.754991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.754991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.081133 (E_RNA) where: Base-Base interactions energy: -311.238 where: short stacking energy: -116.920 Base-Backbone interact. energy: 0.129 local terms energy: -104.972388 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 5.326 (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: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -610.277481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.277481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.399728 (E_RNA) where: Base-Base interactions energy: -440.076 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.001 local terms energy: -170.322710 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -595.393534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.393534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.766743 (E_RNA) where: Base-Base interactions energy: -437.816 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.000 local terms energy: -157.950917 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -51.058 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: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -585.418202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.418202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.876533 (E_RNA) where: Base-Base interactions energy: -432.296 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.002 local terms energy: -153.578002 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -567.589788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.589788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.925484 (E_RNA) where: Base-Base interactions energy: -411.291 where: short stacking energy: -152.431 Base-Backbone interact. energy: -0.007 local terms energy: -156.627213 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -49.240 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: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -534.770925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.770925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.598767 (E_RNA) where: Base-Base interactions energy: -406.064 where: short stacking energy: -153.368 Base-Backbone interact. energy: 1.493 local terms energy: -131.027777 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -523.728634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.728634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.394008 (E_RNA) where: Base-Base interactions energy: -374.430 where: short stacking energy: -136.849 Base-Backbone interact. energy: 0.362 local terms energy: -153.514465 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -522.321666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.321666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.436396 (E_RNA) where: Base-Base interactions energy: -404.542 where: short stacking energy: -143.577 Base-Backbone interact. energy: -0.239 local terms energy: -119.654954 where: bonds (distance) C4'-P energy: -9.686 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -452.410425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.410425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.980263 (E_RNA) where: Base-Base interactions energy: -341.734 where: short stacking energy: -123.468 Base-Backbone interact. energy: 1.096 local terms energy: -114.342388 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -433.028310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.028310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.778332 (E_RNA) where: Base-Base interactions energy: -329.645 where: short stacking energy: -124.895 Base-Backbone interact. energy: 0.143 local terms energy: -112.276494 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -416.715995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.715995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.379836 (E_RNA) where: Base-Base interactions energy: -316.232 where: short stacking energy: -101.516 Base-Backbone interact. energy: -0.048 local terms energy: -112.286980 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 11.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -612.480495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.480495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.854697 (E_RNA) where: Base-Base interactions energy: -448.024 where: short stacking energy: -175.261 Base-Backbone interact. energy: -0.575 local terms energy: -164.674791 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -594.978872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.978872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.282884 (E_RNA) where: Base-Base interactions energy: -432.181 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.000 local terms energy: -163.101750 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -566.162530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.162530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.430382 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.000 local terms energy: -151.895127 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -46.835 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: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -581.373797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.373797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.467781 (E_RNA) where: Base-Base interactions energy: -423.311 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.001 local terms energy: -159.248921 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -541.359125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.359125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.002639 (E_RNA) where: Base-Base interactions energy: -406.915 where: short stacking energy: -152.793 Base-Backbone interact. energy: 0.446 local terms energy: -135.534010 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -532.278767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.278767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.224215 (E_RNA) where: Base-Base interactions energy: -397.728 where: short stacking energy: -142.909 Base-Backbone interact. energy: -0.647 local terms energy: -135.062934 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -458.705750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.705750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.644468 (E_RNA) where: Base-Base interactions energy: -336.219 where: short stacking energy: -112.032 Base-Backbone interact. energy: -0.322 local terms energy: -124.103744 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -495.958738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.958738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.426775 (E_RNA) where: Base-Base interactions energy: -367.917 where: short stacking energy: -138.645 Base-Backbone interact. energy: -0.081 local terms energy: -131.429304 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -37.260 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: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -430.911530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.911530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.592970 (E_RNA) where: Base-Base interactions energy: -334.873 where: short stacking energy: -100.597 Base-Backbone interact. energy: 2.750 local terms energy: -104.470168 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -410.233860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.233860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.308350 (E_RNA) where: Base-Base interactions energy: -313.179 where: short stacking energy: -113.604 Base-Backbone interact. energy: 0.823 local terms energy: -104.953126 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -614.553297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.553297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.717003 (E_RNA) where: Base-Base interactions energy: -448.947 where: short stacking energy: -177.500 Base-Backbone interact. energy: -0.001 local terms energy: -165.768825 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -589.357721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.357721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.841000 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.002 local terms energy: -147.239216 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -582.085707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.085707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.917347 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.173 local terms energy: -148.871064 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -45.947 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: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -580.059950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.059950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.425694 (E_RNA) where: Base-Base interactions energy: -434.511 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.016 local terms energy: -145.898365 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -553.042999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.042999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.311232 (E_RNA) where: Base-Base interactions energy: -406.284 where: short stacking energy: -153.281 Base-Backbone interact. energy: 2.225 local terms energy: -149.252659 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -528.404761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.404761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.186059 (E_RNA) where: Base-Base interactions energy: -380.675 where: short stacking energy: -141.963 Base-Backbone interact. energy: -0.259 local terms energy: -148.566418 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -472.199574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.199574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.127744 (E_RNA) where: Base-Base interactions energy: -357.005 where: short stacking energy: -121.141 Base-Backbone interact. energy: 1.924 local terms energy: -118.046002 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -28.739 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: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -513.214900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.214900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.370220 (E_RNA) where: Base-Base interactions energy: -388.416 where: short stacking energy: -140.005 Base-Backbone interact. energy: -0.314 local terms energy: -127.893642 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -439.417720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.417720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.127407 (E_RNA) where: Base-Base interactions energy: -338.238 where: short stacking energy: -117.107 Base-Backbone interact. energy: 1.947 local terms energy: -106.836928 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -25.499 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: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -408.998698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.998698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.091080 (E_RNA) where: Base-Base interactions energy: -311.462 where: short stacking energy: -105.566 Base-Backbone interact. energy: 1.126 local terms energy: -106.755141 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 8.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -610.344573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.344573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.506381 (E_RNA) where: Base-Base interactions energy: -449.252 where: short stacking energy: -173.395 Base-Backbone interact. energy: -0.156 local terms energy: -161.098076 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -50.717 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: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -599.272086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.272086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.441250 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.199 local terms energy: -158.309727 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -588.399817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.399817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.333623 (E_RNA) where: Base-Base interactions energy: -430.294 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.001 local terms energy: -159.037971 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -47.193 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: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -574.494929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.494929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.865658 (E_RNA) where: Base-Base interactions energy: -431.040 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.222 local terms energy: -143.603879 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -542.875942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.875942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.155068 (E_RNA) where: Base-Base interactions energy: -405.144 where: short stacking energy: -153.694 Base-Backbone interact. energy: 0.923 local terms energy: -138.934356 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -528.196958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.196958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.366391 (E_RNA) where: Base-Base interactions energy: -394.568 where: short stacking energy: -147.524 Base-Backbone interact. energy: 1.737 local terms energy: -135.535213 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -526.785013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.785013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.542464 (E_RNA) where: Base-Base interactions energy: -394.772 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.381 local terms energy: -132.389827 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -40.013 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: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -469.174997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.174997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.893825 (E_RNA) where: Base-Base interactions energy: -359.993 where: short stacking energy: -128.536 Base-Backbone interact. energy: -0.962 local terms energy: -108.939593 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -29.912 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: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -433.178469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.178469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.516358 (E_RNA) where: Base-Base interactions energy: -329.398 where: short stacking energy: -113.054 Base-Backbone interact. energy: -0.222 local terms energy: -105.896739 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -26.113 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: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -390.568893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.568893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.445622 (E_RNA) where: Base-Base interactions energy: -289.554 where: short stacking energy: -101.238 Base-Backbone interact. energy: -0.247 local terms energy: -113.645466 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: 12.877 (S_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: 185 Temperature: 0.900000 Total energy: -602.267338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.267338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.373873 (E_RNA) where: Base-Base interactions energy: -441.667 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.042 local terms energy: -160.664815 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -596.478552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.478552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.808481 (E_RNA) where: Base-Base interactions energy: -437.338 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.043 local terms energy: -159.427489 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -591.179281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.179281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.465367 (E_RNA) where: Base-Base interactions energy: -431.095 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.000 local terms energy: -160.369914 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -49.660 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: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -542.312374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.312374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.045231 (E_RNA) where: Base-Base interactions energy: -409.820 where: short stacking energy: -153.846 Base-Backbone interact. energy: -0.243 local terms energy: -133.982984 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -41.265 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: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -576.150778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.150778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.666440 (E_RNA) where: Base-Base interactions energy: -433.590 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.138 local terms energy: -142.938106 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -521.991323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.991323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.853246 (E_RNA) where: Base-Base interactions energy: -386.036 where: short stacking energy: -145.174 Base-Backbone interact. energy: 1.571 local terms energy: -138.387962 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -39.576 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: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -509.542223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.542223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.457882 (E_RNA) where: Base-Base interactions energy: -373.335 where: short stacking energy: -133.491 Base-Backbone interact. energy: -1.326 local terms energy: -139.796913 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -475.088303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.088303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.078324 (E_RNA) where: Base-Base interactions energy: -358.105 where: short stacking energy: -130.860 Base-Backbone interact. energy: -1.224 local terms energy: -116.748585 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -439.337391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.337391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.391343 (E_RNA) where: Base-Base interactions energy: -326.443 where: short stacking energy: -111.564 Base-Backbone interact. energy: -0.811 local terms energy: -115.136656 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -411.723519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.723519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.256465 (E_RNA) where: Base-Base interactions energy: -309.710 where: short stacking energy: -117.743 Base-Backbone interact. energy: -0.252 local terms energy: -111.294832 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 9.533 (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: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -605.395398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.395398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.775125 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.000 local terms energy: -168.614363 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -594.606256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.606256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772374 (E_RNA) where: Base-Base interactions energy: -435.798 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.001 local terms energy: -159.943896 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -594.352797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.352797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.467365 (E_RNA) where: Base-Base interactions energy: -433.217 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.000 local terms energy: -162.250483 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -51.059 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: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -549.865428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.865428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.088465 (E_RNA) where: Base-Base interactions energy: -405.749 where: short stacking energy: -154.646 Base-Backbone interact. energy: 0.373 local terms energy: -144.712317 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -572.556429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.556429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.767806 (E_RNA) where: Base-Base interactions energy: -430.508 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.003 local terms energy: -143.750044 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -532.644477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.644477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.393460 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -143.736 Base-Backbone interact. energy: 0.396 local terms energy: -127.767805 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -38.601 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: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -493.217330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.217330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.405381 (E_RNA) where: Base-Base interactions energy: -379.503 where: short stacking energy: -140.695 Base-Backbone interact. energy: 1.420 local terms energy: -117.322161 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -37.087 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: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -453.471834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.471834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.188175 (E_RNA) where: Base-Base interactions energy: -346.758 where: short stacking energy: -120.304 Base-Backbone interact. energy: 0.722 local terms energy: -111.152090 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -26.521 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: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -430.814129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.814129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.537659 (E_RNA) where: Base-Base interactions energy: -314.779 where: short stacking energy: -112.286 Base-Backbone interact. energy: -0.340 local terms energy: -120.418414 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -30.616 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: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -417.401295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.401295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.730754 (E_RNA) where: Base-Base interactions energy: -316.730 where: short stacking energy: -119.021 Base-Backbone interact. energy: -0.301 local terms energy: -107.699417 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 7.329 (S_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: 187 Temperature: 0.900000 Total energy: -602.959503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.959503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.072831 (E_RNA) where: Base-Base interactions energy: -446.961 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.042 local terms energy: -156.069384 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -602.422357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.422357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.739540 (E_RNA) where: Base-Base interactions energy: -449.821 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.001 local terms energy: -152.918345 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -595.137849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.137849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.619971 (E_RNA) where: Base-Base interactions energy: -438.923 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.018 local terms energy: -156.678837 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -585.507251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.507251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.042870 (E_RNA) where: Base-Base interactions energy: -428.626 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.001 local terms energy: -157.416075 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -534.849793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.849793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.634956 (E_RNA) where: Base-Base interactions energy: -400.958 where: short stacking energy: -149.312 Base-Backbone interact. energy: 1.387 local terms energy: -136.064205 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -42.344 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: 187 Temperature: 1.150000 Total energy: -529.750572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.750572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.293778 (E_RNA) where: Base-Base interactions energy: -400.342 where: short stacking energy: -150.984 Base-Backbone interact. energy: 0.814 local terms energy: -135.765453 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 5.543 (S_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: 187 Temperature: 1.200000 Total energy: -491.300611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.300611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.161704 (E_RNA) where: Base-Base interactions energy: -362.421 where: short stacking energy: -132.769 Base-Backbone interact. energy: -1.225 local terms energy: -131.514901 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -432.983139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.983139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.210011 (E_RNA) where: Base-Base interactions energy: -328.365 where: short stacking energy: -103.944 Base-Backbone interact. energy: 1.001 local terms energy: -111.845290 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -434.887681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.887681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.972117 (E_RNA) where: Base-Base interactions energy: -325.142 where: short stacking energy: -116.297 Base-Backbone interact. energy: 1.982 local terms energy: -116.812046 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -410.178002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.178002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.628009 (E_RNA) where: Base-Base interactions energy: -314.243 where: short stacking energy: -100.119 Base-Backbone interact. energy: -0.471 local terms energy: -101.914870 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -610.945625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.945625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.160308 (E_RNA) where: Base-Base interactions energy: -440.728 where: short stacking energy: -173.759 Base-Backbone interact. energy: -0.001 local terms energy: -170.431783 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -605.668814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.668814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.954560 (E_RNA) where: Base-Base interactions energy: -440.962 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.000 local terms energy: -164.992118 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -592.699763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.699763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.614098 (E_RNA) where: Base-Base interactions energy: -432.435 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.004 local terms energy: -161.175704 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.690 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: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -588.538860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.538860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.068378 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.044 local terms energy: -161.347132 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -548.675446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.675446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.215323 (E_RNA) where: Base-Base interactions energy: -405.419 where: short stacking energy: -150.592 Base-Backbone interact. energy: -0.624 local terms energy: -146.172260 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -42.250 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: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -538.285983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.285983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.786157 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -156.114 Base-Backbone interact. energy: 0.194 local terms energy: -125.736589 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -43.108 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: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -492.791507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.791507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.513577 (E_RNA) where: Base-Base interactions energy: -366.337 where: short stacking energy: -132.349 Base-Backbone interact. energy: -0.719 local terms energy: -127.457686 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 1.722 (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: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -445.985191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.985191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.829414 (E_RNA) where: Base-Base interactions energy: -338.400 where: short stacking energy: -109.485 Base-Backbone interact. energy: -0.113 local terms energy: -114.316457 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -416.828671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.828671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.688594 (E_RNA) where: Base-Base interactions energy: -330.516 where: short stacking energy: -126.349 Base-Backbone interact. energy: 3.088 local terms energy: -94.260551 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -8.617 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -444.712409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.712409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.440411 (E_RNA) where: Base-Base interactions energy: -339.009 where: short stacking energy: -122.919 Base-Backbone interact. energy: -0.395 local terms energy: -108.036456 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 2.728 (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: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -609.507390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.507390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.726174 (E_RNA) where: Base-Base interactions energy: -445.298 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.004 local terms energy: -164.424384 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -601.730036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.730036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.002829 (E_RNA) where: Base-Base interactions energy: -441.550 where: short stacking energy: -170.817 Base-Backbone interact. energy: -0.211 local terms energy: -160.241903 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -596.987616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.987616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.188949 (E_RNA) where: Base-Base interactions energy: -440.176 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.003 local terms energy: -157.010195 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -544.084507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.084507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.469352 (E_RNA) where: Base-Base interactions energy: -397.802 where: short stacking energy: -148.322 Base-Backbone interact. energy: -0.577 local terms energy: -148.201906 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -577.051689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.051689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.297590 (E_RNA) where: Base-Base interactions energy: -426.726 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.001 local terms energy: -150.570921 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -494.914318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.914318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.053752 (E_RNA) where: Base-Base interactions energy: -381.072 where: short stacking energy: -137.870 Base-Backbone interact. energy: -0.091 local terms energy: -116.891022 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -37.833 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: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -526.906103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.906103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.194813 (E_RNA) where: Base-Base interactions energy: -390.118 where: short stacking energy: -141.993 Base-Backbone interact. energy: 1.661 local terms energy: -138.738019 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -418.914103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.914103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.662589 (E_RNA) where: Base-Base interactions energy: -324.020 where: short stacking energy: -114.970 Base-Backbone interact. energy: 9.995 local terms energy: -112.638232 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 7.748 (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: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -428.719876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.719876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.251779 (E_RNA) where: Base-Base interactions energy: -319.275 where: short stacking energy: -113.116 Base-Backbone interact. energy: -0.042 local terms energy: -114.934725 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -443.487868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.487868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.737399 (E_RNA) where: Base-Base interactions energy: -354.384 where: short stacking energy: -123.528 Base-Backbone interact. energy: 5.730 local terms energy: -96.414605 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -612.062596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.062596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.430654 (E_RNA) where: Base-Base interactions energy: -442.834 where: short stacking energy: -171.408 Base-Backbone interact. energy: -0.280 local terms energy: -169.350667 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -608.717313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.717313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.087487 (E_RNA) where: Base-Base interactions energy: -443.990 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.002 local terms energy: -165.095752 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -49.040 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: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -593.445569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.445569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.652350 (E_RNA) where: Base-Base interactions energy: -433.111 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.000 local terms energy: -160.541524 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -543.175207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.175207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.086157 (E_RNA) where: Base-Base interactions energy: -405.050 where: short stacking energy: -154.887 Base-Backbone interact. energy: -0.179 local terms energy: -140.857353 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -576.674107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.674107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.249866 (E_RNA) where: Base-Base interactions energy: -432.858 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.051 local terms energy: -144.340441 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -492.433881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.433881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.530554 (E_RNA) where: Base-Base interactions energy: -365.155 where: short stacking energy: -133.299 Base-Backbone interact. energy: -0.235 local terms energy: -130.140959 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -32.823 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: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -521.720981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.720981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.413260 (E_RNA) where: Base-Base interactions energy: -388.952 where: short stacking energy: -146.246 Base-Backbone interact. energy: 1.386 local terms energy: -134.847926 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -428.077850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.077850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.295771 (E_RNA) where: Base-Base interactions energy: -315.175 where: short stacking energy: -107.093 Base-Backbone interact. energy: -0.665 local terms energy: -118.455110 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -453.181959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.181959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.475120 (E_RNA) where: Base-Base interactions energy: -346.636 where: short stacking energy: -123.776 Base-Backbone interact. energy: 0.166 local terms energy: -109.004850 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -405.149997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.149997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.593304 (E_RNA) where: Base-Base interactions energy: -298.504 where: short stacking energy: -105.361 Base-Backbone interact. energy: -0.467 local terms energy: -115.621701 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 9.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -607.981181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.981181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.247658 (E_RNA) where: Base-Base interactions energy: -437.903 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.000 local terms energy: -170.344720 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -50.623 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: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -607.677260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.677260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.941790 (E_RNA) where: Base-Base interactions energy: -441.361 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.001 local terms energy: -166.579772 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -597.992652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.992652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.756699 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.015 local terms energy: -163.502789 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -586.652599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.652599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.947653 (E_RNA) where: Base-Base interactions energy: -425.558 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.001 local terms energy: -161.388455 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -49.710 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: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -539.631632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.631632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.337878 (E_RNA) where: Base-Base interactions energy: -395.939 where: short stacking energy: -148.090 Base-Backbone interact. energy: 0.681 local terms energy: -146.079957 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -42.733 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: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -525.367392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.367392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.802957 (E_RNA) where: Base-Base interactions energy: -394.333 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.168 local terms energy: -131.301963 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -495.318784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.318784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.115029 (E_RNA) where: Base-Base interactions energy: -356.288 where: short stacking energy: -126.043 Base-Backbone interact. energy: -0.923 local terms energy: -139.903559 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -36.921 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: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -473.268243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.268243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.422949 (E_RNA) where: Base-Base interactions energy: -355.546 where: short stacking energy: -133.470 Base-Backbone interact. energy: 1.384 local terms energy: -123.260396 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -33.640 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: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -449.819515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.819515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.657670 (E_RNA) where: Base-Base interactions energy: -350.231 where: short stacking energy: -122.803 Base-Backbone interact. energy: -0.548 local terms energy: -101.878792 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 2.838 (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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -407.054382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.054382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.947542 (E_RNA) where: Base-Base interactions energy: -308.020 where: short stacking energy: -109.974 Base-Backbone interact. energy: -1.502 local terms energy: -109.425670 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 11.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -613.452048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.452048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.601886 (E_RNA) where: Base-Base interactions energy: -445.587 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.122 local terms energy: -167.892550 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -598.597603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.597603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.934941 (E_RNA) where: Base-Base interactions energy: -435.521 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.000 local terms energy: -163.413721 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.059 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: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -594.967602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.967602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.329571 (E_RNA) where: Base-Base interactions energy: -434.730 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.011 local terms energy: -160.588996 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.728 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: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -583.331814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.331814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649287 (E_RNA) where: Base-Base interactions energy: -421.997 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.286 local terms energy: -161.365942 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -544.600009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.600009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.218650 (E_RNA) where: Base-Base interactions energy: -421.329 where: short stacking energy: -154.870 Base-Backbone interact. energy: -1.587 local terms energy: -122.302979 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -38.752 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: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -522.399962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.399962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.018828 (E_RNA) where: Base-Base interactions energy: -387.325 where: short stacking energy: -142.796 Base-Backbone interact. energy: -0.017 local terms energy: -135.677472 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -41.131 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: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -495.022612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.022612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.006731 (E_RNA) where: Base-Base interactions energy: -375.478 where: short stacking energy: -128.685 Base-Backbone interact. energy: 2.571 local terms energy: -123.098931 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -30.581 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: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -481.769423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.769423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.962770 (E_RNA) where: Base-Base interactions energy: -356.045 where: short stacking energy: -135.971 Base-Backbone interact. energy: 1.233 local terms energy: -131.151457 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -36.686 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: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -427.134856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.134856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.350644 (E_RNA) where: Base-Base interactions energy: -317.648 where: short stacking energy: -104.564 Base-Backbone interact. energy: 0.103 local terms energy: -114.805375 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -433.477336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.477336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.305813 (E_RNA) where: Base-Base interactions energy: -327.790 where: short stacking energy: -111.888 Base-Backbone interact. energy: 1.561 local terms energy: -110.076464 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -22.950 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: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -607.869870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.869870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.167458 (E_RNA) where: Base-Base interactions energy: -449.110 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.002 local terms energy: -159.055677 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -51.133 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: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -598.962623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.962623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.059980 (E_RNA) where: Base-Base interactions energy: -439.985 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.013 local terms energy: -159.062299 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -594.846695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.846695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.309480 (E_RNA) where: Base-Base interactions energy: -429.846 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.036 local terms energy: -165.427767 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -595.755550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.755550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.099472 (E_RNA) where: Base-Base interactions energy: -435.014 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.047 local terms energy: -161.039004 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -555.938255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.938255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.802330 (E_RNA) where: Base-Base interactions energy: -415.165 where: short stacking energy: -152.659 Base-Backbone interact. energy: 1.143 local terms energy: -143.780774 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -521.021843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.021843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.419626 (E_RNA) where: Base-Base interactions energy: -387.102 where: short stacking energy: -144.105 Base-Backbone interact. energy: -0.154 local terms energy: -134.163496 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -463.861193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.861193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.233436 (E_RNA) where: Base-Base interactions energy: -345.198 where: short stacking energy: -121.347 Base-Backbone interact. energy: 0.264 local terms energy: -120.299259 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -469.328331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.328331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.014623 (E_RNA) where: Base-Base interactions energy: -344.803 where: short stacking energy: -128.001 Base-Backbone interact. energy: -1.347 local terms energy: -127.865422 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 4.686 (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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -408.759503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.759503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.375090 (E_RNA) where: Base-Base interactions energy: -303.227 where: short stacking energy: -100.461 Base-Backbone interact. energy: 4.028 local terms energy: -113.176117 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -417.055906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.055906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.510800 (E_RNA) where: Base-Base interactions energy: -317.907 where: short stacking energy: -114.795 Base-Backbone interact. energy: 2.951 local terms energy: -114.554410 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 12.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -603.140717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.140717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.273514 (E_RNA) where: Base-Base interactions energy: -441.234 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.001 local terms energy: -162.238483 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -606.061559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.061559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.452267 (E_RNA) where: Base-Base interactions energy: -438.548 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.001 local terms energy: -167.904082 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -595.004792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.004792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491997 (E_RNA) where: Base-Base interactions energy: -437.191 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.004 local terms energy: -158.296579 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -589.065776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.065776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.845724 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.012 local terms energy: -160.248056 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.439 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: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -543.806947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.806947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.409966 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -151.404 Base-Backbone interact. energy: 0.340 local terms energy: -137.945700 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -516.740345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.740345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.042720 (E_RNA) where: Base-Base interactions energy: -379.283 where: short stacking energy: -147.489 Base-Backbone interact. energy: 0.561 local terms energy: -140.320967 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -40.486 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: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -485.279217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.279217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.511824 (E_RNA) where: Base-Base interactions energy: -352.260 where: short stacking energy: -129.521 Base-Backbone interact. energy: 0.510 local terms energy: -138.761417 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -449.554162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.554162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.709759 (E_RNA) where: Base-Base interactions energy: -325.755 where: short stacking energy: -111.094 Base-Backbone interact. energy: -0.373 local terms energy: -124.582113 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -425.644819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.644819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.069992 (E_RNA) where: Base-Base interactions energy: -323.707 where: short stacking energy: -109.300 Base-Backbone interact. energy: -0.412 local terms energy: -105.951023 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -28.336 Dist. restrs. and SS energy: 4.425 (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: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -418.703401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.703401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.263017 (E_RNA) where: Base-Base interactions energy: -310.752 where: short stacking energy: -108.890 Base-Backbone interact. energy: -0.588 local terms energy: -111.923897 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -27.299 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: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -607.338555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.338555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.468918 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.007 local terms energy: -163.458138 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -605.568348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.568348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.887220 (E_RNA) where: Base-Base interactions energy: -442.718 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.000 local terms energy: -163.168694 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -589.999009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.999009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.224901 (E_RNA) where: Base-Base interactions energy: -441.944 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.002 local terms energy: -148.279286 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -51.411 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: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -588.263040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.263040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.375107 (E_RNA) where: Base-Base interactions energy: -429.713 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.003 local terms energy: -158.659629 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -541.495689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.495689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.967579 (E_RNA) where: Base-Base interactions energy: -407.641 where: short stacking energy: -151.241 Base-Backbone interact. energy: -0.182 local terms energy: -139.458549 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -497.273144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.273144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.657842 (E_RNA) where: Base-Base interactions energy: -376.339 where: short stacking energy: -140.029 Base-Backbone interact. energy: -0.950 local terms energy: -124.532373 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -526.583385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.583385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.660365 (E_RNA) where: Base-Base interactions energy: -387.045 where: short stacking energy: -150.241 Base-Backbone interact. energy: -0.428 local terms energy: -140.186448 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -41.384 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: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -458.873268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.873268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.997473 (E_RNA) where: Base-Base interactions energy: -336.845 where: short stacking energy: -116.759 Base-Backbone interact. energy: -0.795 local terms energy: -125.357088 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -422.281536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.281536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.807044 (E_RNA) where: Base-Base interactions energy: -322.003 where: short stacking energy: -113.933 Base-Backbone interact. energy: -0.750 local terms energy: -107.053492 where: bonds (distance) C4'-P energy: -9.737 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -415.916556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.916556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.405717 (E_RNA) where: Base-Base interactions energy: -316.381 where: short stacking energy: -113.028 Base-Backbone interact. energy: 0.203 local terms energy: -106.227513 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -601.771586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.771586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.164986 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.001 local terms energy: -164.102757 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -596.713433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.713433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.957741 (E_RNA) where: Base-Base interactions energy: -436.882 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.279 local terms energy: -159.796708 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -592.022749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.022749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.629597 (E_RNA) where: Base-Base interactions energy: -431.615 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.001 local terms energy: -161.013581 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -585.942943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.942943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.307685 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.000 local terms energy: -154.907166 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -538.751432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.751432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.084413 (E_RNA) where: Base-Base interactions energy: -406.958 where: short stacking energy: -149.650 Base-Backbone interact. energy: 0.235 local terms energy: -132.361184 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -499.818716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.818716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.693168 (E_RNA) where: Base-Base interactions energy: -365.772 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.882 local terms energy: -139.039211 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -507.115906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.115906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.255572 (E_RNA) where: Base-Base interactions energy: -376.496 where: short stacking energy: -135.887 Base-Backbone interact. energy: 1.588 local terms energy: -134.347906 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -453.880529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.880529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.305657 (E_RNA) where: Base-Base interactions energy: -349.611 where: short stacking energy: -125.218 Base-Backbone interact. energy: 9.251 local terms energy: -114.945485 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -31.560 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: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -425.282648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.282648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.925880 (E_RNA) where: Base-Base interactions energy: -324.735 where: short stacking energy: -124.542 Base-Backbone interact. energy: 6.941 local terms energy: -122.131372 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 14.643 (S_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: 196 Temperature: 1.350000 Total energy: -409.028596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.028596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.109503 (E_RNA) where: Base-Base interactions energy: -316.809 where: short stacking energy: -106.988 Base-Backbone interact. energy: 1.342 local terms energy: -101.642793 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 8.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -612.815643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.815643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.991922 (E_RNA) where: Base-Base interactions energy: -438.960 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.001 local terms energy: -174.030543 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -597.537288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.537288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814681 (E_RNA) where: Base-Base interactions energy: -444.403 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.157 local terms energy: -153.254614 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -49.818 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: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -589.793497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.793497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.908060 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.122 local terms energy: -162.949688 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -52.319 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: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -583.501939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.501939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.662332 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.001 local terms energy: -150.177767 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -545.477835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.477835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.943266 (E_RNA) where: Base-Base interactions energy: -401.220 where: short stacking energy: -149.288 Base-Backbone interact. energy: -0.573 local terms energy: -144.150078 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -516.956698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.956698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.503783 (E_RNA) where: Base-Base interactions energy: -382.428 where: short stacking energy: -137.212 Base-Backbone interact. energy: -0.062 local terms energy: -135.013753 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -39.321 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: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -510.643898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.643898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.794936 (E_RNA) where: Base-Base interactions energy: -374.486 where: short stacking energy: -135.182 Base-Backbone interact. energy: -1.504 local terms energy: -135.804793 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -39.561 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: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -449.842136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.842136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.400470 (E_RNA) where: Base-Base interactions energy: -334.056 where: short stacking energy: -105.210 Base-Backbone interact. energy: -0.852 local terms energy: -118.492273 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -29.304 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: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -408.204470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.204470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.521265 (E_RNA) where: Base-Base interactions energy: -326.137 where: short stacking energy: -112.175 Base-Backbone interact. energy: -1.009 local terms energy: -92.375063 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 11.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -421.560959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.560959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.722711 (E_RNA) where: Base-Base interactions energy: -321.103 where: short stacking energy: -109.542 Base-Backbone interact. energy: -0.003 local terms energy: -104.616114 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -25.104 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: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -607.814307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.814307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.916078 (E_RNA) where: Base-Base interactions energy: -443.976 where: short stacking energy: -173.182 Base-Backbone interact. energy: -0.000 local terms energy: -163.939530 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -597.502124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.502124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.759833 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.001 local terms energy: -165.084660 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -588.232187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.232187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.596533 (E_RNA) where: Base-Base interactions energy: -435.793 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.001 local terms energy: -152.802118 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -49.034 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: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -576.464946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.464946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.633632 (E_RNA) where: Base-Base interactions energy: -425.137 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.039 local terms energy: -151.457348 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.991 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: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -521.946271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.946271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.637719 (E_RNA) where: Base-Base interactions energy: -378.360 where: short stacking energy: -146.529 Base-Backbone interact. energy: 1.842 local terms energy: -146.119742 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -39.154 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: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -535.289801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.289801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.025086 (E_RNA) where: Base-Base interactions energy: -395.370 where: short stacking energy: -152.621 Base-Backbone interact. energy: -1.044 local terms energy: -139.610916 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -38.625 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: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -525.887340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.887340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.561607 (E_RNA) where: Base-Base interactions energy: -383.022 where: short stacking energy: -137.392 Base-Backbone interact. energy: -0.317 local terms energy: -143.223196 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -38.670 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: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -461.999254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.999254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.723608 (E_RNA) where: Base-Base interactions energy: -345.031 where: short stacking energy: -122.261 Base-Backbone interact. energy: -0.651 local terms energy: -120.041891 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -408.850751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.850751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.854261 (E_RNA) where: Base-Base interactions energy: -311.612 where: short stacking energy: -118.141 Base-Backbone interact. energy: 1.145 local terms energy: -109.388049 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 11.004 (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: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -405.089999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.089999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.429789 (E_RNA) where: Base-Base interactions energy: -296.304 where: short stacking energy: -105.477 Base-Backbone interact. energy: -0.239 local terms energy: -113.887432 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -604.089832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.089832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.308872 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.005 local terms energy: -166.940973 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -595.406389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.406389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.471765 (E_RNA) where: Base-Base interactions energy: -432.099 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.576 local terms energy: -162.796647 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -591.718290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.718290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.083954 (E_RNA) where: Base-Base interactions energy: -427.680 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.005 local terms energy: -164.398950 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.270 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: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -571.052262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.052262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.225011 (E_RNA) where: Base-Base interactions energy: -421.260 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.007 local terms energy: -149.957989 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -508.810274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.810274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.096814 (E_RNA) where: Base-Base interactions energy: -385.037 where: short stacking energy: -142.213 Base-Backbone interact. energy: -0.328 local terms energy: -125.731701 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -34.751 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: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -535.138994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.138994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.011471 (E_RNA) where: Base-Base interactions energy: -401.146 where: short stacking energy: -144.319 Base-Backbone interact. energy: -0.488 local terms energy: -136.377738 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -35.286 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: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -525.856254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.856254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.030661 (E_RNA) where: Base-Base interactions energy: -392.920 where: short stacking energy: -139.936 Base-Backbone interact. energy: -0.415 local terms energy: -137.695182 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 5.174 (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: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -396.478709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.478709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.939100 (E_RNA) where: Base-Base interactions energy: -305.183 where: short stacking energy: -101.998 Base-Backbone interact. energy: -2.028 local terms energy: -99.727862 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 10.460 (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: 199 Temperature: 1.300000 Total energy: -447.121227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.121227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.467741 (E_RNA) where: Base-Base interactions energy: -344.937 where: short stacking energy: -117.182 Base-Backbone interact. energy: 3.912 local terms energy: -107.443429 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -26.424 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: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -412.331646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.331646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.290983 (E_RNA) where: Base-Base interactions energy: -307.691 where: short stacking energy: -105.074 Base-Backbone interact. energy: 0.829 local terms energy: -110.428674 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -594.668407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.668407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.804100 (E_RNA) where: Base-Base interactions energy: -446.763 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.002 local terms energy: -148.138113 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -597.557570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.557570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.924642 (E_RNA) where: Base-Base interactions energy: -444.955 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.001 local terms energy: -152.968508 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -579.989568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.989568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.353347 (E_RNA) where: Base-Base interactions energy: -426.241 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.127 local terms energy: -153.986069 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -48.699 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: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -575.107701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.107701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.406036 (E_RNA) where: Base-Base interactions energy: -428.064 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.001 local terms energy: -147.340122 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -531.224147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.224147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.358382 (E_RNA) where: Base-Base interactions energy: -395.183 where: short stacking energy: -144.223 Base-Backbone interact. energy: -1.244 local terms energy: -135.932021 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -493.425047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.425047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.583676 (E_RNA) where: Base-Base interactions energy: -358.225 where: short stacking energy: -136.366 Base-Backbone interact. energy: 0.341 local terms energy: -140.699495 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -516.311217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.311217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.730867 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -147.648 Base-Backbone interact. energy: 1.094 local terms energy: -114.648859 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -397.905229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.905229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.351671 (E_RNA) where: Base-Base interactions energy: -314.806 where: short stacking energy: -103.796 Base-Backbone interact. energy: 12.753 local terms energy: -109.298622 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 13.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -439.943581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.943581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.443950 (E_RNA) where: Base-Base interactions energy: -329.030 where: short stacking energy: -105.740 Base-Backbone interact. energy: -0.369 local terms energy: -113.044490 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -26.652 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: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -423.567971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.567971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.014234 (E_RNA) where: Base-Base interactions energy: -327.557 where: short stacking energy: -110.581 Base-Backbone interact. energy: 6.019 local terms energy: -107.475860 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -601.465053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.465053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.016494 (E_RNA) where: Base-Base interactions energy: -445.612 where: short stacking energy: -175.187 Base-Backbone interact. energy: -0.001 local terms energy: -160.086865 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.683 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -603.549545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.549545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.749148 (E_RNA) where: Base-Base interactions energy: -447.215 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.001 local terms energy: -156.533141 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -585.798363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.798363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.204611 (E_RNA) where: Base-Base interactions energy: -435.124 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.005 local terms energy: -151.075343 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -584.228765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.228765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810956 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.041 local terms energy: -148.960210 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -525.731488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.731488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.154882 (E_RNA) where: Base-Base interactions energy: -381.222 where: short stacking energy: -146.836 Base-Backbone interact. energy: -0.875 local terms energy: -146.057429 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -533.711940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.711940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.046557 (E_RNA) where: Base-Base interactions energy: -406.928 where: short stacking energy: -145.579 Base-Backbone interact. energy: -0.520 local terms energy: -127.598413 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -38.414 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: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -496.784208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.784208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.015267 (E_RNA) where: Base-Base interactions energy: -365.490 where: short stacking energy: -133.445 Base-Backbone interact. energy: -0.322 local terms energy: -134.203714 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -470.425341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.425341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.616010 (E_RNA) where: Base-Base interactions energy: -366.942 where: short stacking energy: -128.743 Base-Backbone interact. energy: -0.399 local terms energy: -104.275293 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -390.386972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.386972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.415649 (E_RNA) where: Base-Base interactions energy: -284.085 where: short stacking energy: -101.173 Base-Backbone interact. energy: 0.406 local terms energy: -116.737294 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 10.029 (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: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -403.237315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.237315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.008434 (E_RNA) where: Base-Base interactions energy: -312.930 where: short stacking energy: -112.957 Base-Backbone interact. energy: 3.676 local terms energy: -97.754294 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -22.070 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: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -606.420132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.420132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.163307 (E_RNA) where: Base-Base interactions energy: -442.829 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.263 local terms energy: -164.712073 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -587.507595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.507595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.652825 (E_RNA) where: Base-Base interactions energy: -437.506 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.157 local terms energy: -149.990040 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -588.382033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.382033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.835401 (E_RNA) where: Base-Base interactions energy: -438.783 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.001 local terms energy: -150.051659 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -46.970 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: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -573.218068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.218068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.449096 (E_RNA) where: Base-Base interactions energy: -432.064 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.040 local terms energy: -141.576153 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -540.386540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.386540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.951957 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -142.784 Base-Backbone interact. energy: 0.521 local terms energy: -142.238176 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -521.611814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.611814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.325416 (E_RNA) where: Base-Base interactions energy: -379.511 where: short stacking energy: -138.450 Base-Backbone interact. energy: 3.186 local terms energy: -148.001035 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 2.714 (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: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -513.413111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.413111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.216286 (E_RNA) where: Base-Base interactions energy: -377.898 where: short stacking energy: -133.758 Base-Backbone interact. energy: 1.145 local terms energy: -137.463133 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -445.961354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.961354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.029350 (E_RNA) where: Base-Base interactions energy: -326.687 where: short stacking energy: -115.937 Base-Backbone interact. energy: -1.344 local terms energy: -120.998667 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -27.238 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: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -398.926228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.926228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.465732 (E_RNA) where: Base-Base interactions energy: -309.358 where: short stacking energy: -107.714 Base-Backbone interact. energy: 2.476 local terms energy: -101.583189 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -367.975247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.975247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.077501 (E_RNA) where: Base-Base interactions energy: -285.288 where: short stacking energy: -103.225 Base-Backbone interact. energy: 0.480 local terms energy: -94.269788 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 11.102 (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: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -607.574057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.574057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.864655 (E_RNA) where: Base-Base interactions energy: -448.476 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.002 local terms energy: -159.386842 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -600.815572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.815572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.210343 (E_RNA) where: Base-Base interactions energy: -446.622 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.001 local terms energy: -154.586943 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -50.586 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: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -584.113363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.113363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.645932 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.001 local terms energy: -148.829720 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -534.408156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.408156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.186763 (E_RNA) where: Base-Base interactions energy: -401.764 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.948 local terms energy: -133.475579 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -40.022 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: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -562.421208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.421208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.863287 (E_RNA) where: Base-Base interactions energy: -418.625 where: short stacking energy: -154.541 Base-Backbone interact. energy: -0.007 local terms energy: -144.231832 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -48.754 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: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -539.145740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.145740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.382169 (E_RNA) where: Base-Base interactions energy: -400.620 where: short stacking energy: -150.553 Base-Backbone interact. energy: -0.005 local terms energy: -138.757098 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -510.857079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.857079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.092729 (E_RNA) where: Base-Base interactions energy: -375.009 where: short stacking energy: -141.942 Base-Backbone interact. energy: 0.706 local terms energy: -139.790385 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -38.575 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: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -441.919065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.919065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.131808 (E_RNA) where: Base-Base interactions energy: -328.182 where: short stacking energy: -112.827 Base-Backbone interact. energy: 2.906 local terms energy: -122.855931 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 6.213 (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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -427.571297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.571297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.942015 (E_RNA) where: Base-Base interactions energy: -321.879 where: short stacking energy: -120.608 Base-Backbone interact. energy: 0.657 local terms energy: -113.720248 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -356.292450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.292450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.370669 (E_RNA) where: Base-Base interactions energy: -272.625 where: short stacking energy: -93.523 Base-Backbone interact. energy: -2.044 local terms energy: -93.701923 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -15.177 Dist. restrs. and SS energy: 12.078 (S_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: 204 Temperature: 0.900000 Total energy: -603.538159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.538159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.870852 (E_RNA) where: Base-Base interactions energy: -445.581 where: short stacking energy: -176.851 Base-Backbone interact. energy: -0.412 local terms energy: -157.878436 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -604.255099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.255099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.443608 (E_RNA) where: Base-Base interactions energy: -438.630 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.001 local terms energy: -165.812863 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -583.453642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.453642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.850643 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.003 local terms energy: -148.342146 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -530.045601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.045601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.592033 (E_RNA) where: Base-Base interactions energy: -399.437 where: short stacking energy: -147.386 Base-Backbone interact. energy: 1.673 local terms energy: -136.828252 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -41.034 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: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -547.907935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.907935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.960262 (E_RNA) where: Base-Base interactions energy: -405.100 where: short stacking energy: -149.523 Base-Backbone interact. energy: -0.217 local terms energy: -143.643492 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -40.347 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: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -554.208050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.208050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.888402 (E_RNA) where: Base-Base interactions energy: -408.297 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.005 local terms energy: -146.586792 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -500.976447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.976447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.905069 (E_RNA) where: Base-Base interactions energy: -367.653 where: short stacking energy: -133.255 Base-Backbone interact. energy: -0.482 local terms energy: -139.769964 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 6.929 (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: 204 Temperature: 1.250000 Total energy: -414.805975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.805975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.400778 (E_RNA) where: Base-Base interactions energy: -312.843 where: short stacking energy: -106.618 Base-Backbone interact. energy: 1.919 local terms energy: -106.477043 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -21.888 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -403.161557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.161557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.404332 (E_RNA) where: Base-Base interactions energy: -309.017 where: short stacking energy: -92.552 Base-Backbone interact. energy: 0.341 local terms energy: -106.728418 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 12.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -424.753631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.753631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.871651 (E_RNA) where: Base-Base interactions energy: -313.839 where: short stacking energy: -112.183 Base-Backbone interact. energy: 0.833 local terms energy: -117.865853 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -608.469947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.469947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.683945 (E_RNA) where: Base-Base interactions energy: -448.750 where: short stacking energy: -174.547 Base-Backbone interact. energy: -0.164 local terms energy: -159.769792 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -596.852360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.852360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.258455 (E_RNA) where: Base-Base interactions energy: -430.004 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.003 local terms energy: -167.250915 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -583.385674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.385674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.661452 (E_RNA) where: Base-Base interactions energy: -431.740 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.001 local terms energy: -151.920226 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -553.972430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.972430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.468040 (E_RNA) where: Base-Base interactions energy: -400.810 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.166 local terms energy: -153.491765 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -531.057154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.057154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.208969 (E_RNA) where: Base-Base interactions energy: -385.402 where: short stacking energy: -149.923 Base-Backbone interact. energy: 0.195 local terms energy: -147.002489 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -552.997359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.997359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.462625 (E_RNA) where: Base-Base interactions energy: -404.208 where: short stacking energy: -151.027 Base-Backbone interact. energy: -0.003 local terms energy: -149.252036 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -505.222839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.222839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.568272 (E_RNA) where: Base-Base interactions energy: -376.586 where: short stacking energy: -141.743 Base-Backbone interact. energy: -0.560 local terms energy: -133.422568 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 5.345 (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: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -418.167765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.167765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.367996 (E_RNA) where: Base-Base interactions energy: -313.923 where: short stacking energy: -109.442 Base-Backbone interact. energy: 1.797 local terms energy: -112.242435 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 6.200 (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: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -417.857232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.857232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.108504 (E_RNA) where: Base-Base interactions energy: -305.506 where: short stacking energy: -99.115 Base-Backbone interact. energy: 0.371 local terms energy: -121.972930 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 9.251 (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: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -433.980280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.980280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.159038 (E_RNA) where: Base-Base interactions energy: -340.831 where: short stacking energy: -119.929 Base-Backbone interact. energy: 1.854 local terms energy: -96.181894 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -26.026 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: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -608.792349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.792349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.969260 (E_RNA) where: Base-Base interactions energy: -438.991 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.001 local terms energy: -169.977833 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -609.545339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.545339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.711373 (E_RNA) where: Base-Base interactions energy: -446.653 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.002 local terms energy: -163.056856 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -591.991888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.991888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.092700 (E_RNA) where: Base-Base interactions energy: -448.712 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.041 local terms energy: -143.339093 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -563.912622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.912622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.399084 (E_RNA) where: Base-Base interactions energy: -420.750 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.017 local terms energy: -143.631881 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -565.514754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.514754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.993775 (E_RNA) where: Base-Base interactions energy: -419.616 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.245 local terms energy: -146.132508 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -514.822444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.822444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.214020 (E_RNA) where: Base-Base interactions energy: -388.960 where: short stacking energy: -142.928 Base-Backbone interact. energy: 0.506 local terms energy: -130.759901 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -505.924758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.924758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.701360 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -142.752 Base-Backbone interact. energy: 0.165 local terms energy: -135.782274 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -424.525721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.525721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.432714 (E_RNA) where: Base-Base interactions energy: -315.824 where: short stacking energy: -110.991 Base-Backbone interact. energy: 0.223 local terms energy: -111.831927 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -452.645448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.645448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.532591 (E_RNA) where: Base-Base interactions energy: -342.263 where: short stacking energy: -121.338 Base-Backbone interact. energy: -0.082 local terms energy: -115.186922 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -388.764642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.764642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.555883 (E_RNA) where: Base-Base interactions energy: -298.724 where: short stacking energy: -96.694 Base-Backbone interact. energy: 0.657 local terms energy: -105.488828 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 14.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -615.384678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.384678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.504366 (E_RNA) where: Base-Base interactions energy: -450.547 where: short stacking energy: -174.110 Base-Backbone interact. energy: -0.000 local terms energy: -164.956591 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -596.590826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.590826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.741815 (E_RNA) where: Base-Base interactions energy: -444.796 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.001 local terms energy: -151.944638 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -600.735039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.735039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.091329 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.280 local terms energy: -159.937126 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -575.465108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.465108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.047501 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -162.676 Base-Backbone interact. energy: 1.115 local terms energy: -147.256456 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -570.305692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.305692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.600465 (E_RNA) where: Base-Base interactions energy: -418.104 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.743 local terms energy: -151.752604 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -49.959 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: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -513.551675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.551675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.660304 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -137.267 Base-Backbone interact. energy: -0.043 local terms energy: -137.701503 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -502.196394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.196394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.397905 (E_RNA) where: Base-Base interactions energy: -363.193 where: short stacking energy: -130.293 Base-Backbone interact. energy: -2.202 local terms energy: -138.003215 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -35.789 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: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -435.860779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.860779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.776342 (E_RNA) where: Base-Base interactions energy: -330.963 where: short stacking energy: -116.970 Base-Backbone interact. energy: -0.027 local terms energy: -109.786697 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -420.987344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.987344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.939649 (E_RNA) where: Base-Base interactions energy: -309.912 where: short stacking energy: -105.921 Base-Backbone interact. energy: -0.919 local terms energy: -115.107726 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -377.291317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.291317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.803703 (E_RNA) where: Base-Base interactions energy: -291.738 where: short stacking energy: -106.734 Base-Backbone interact. energy: -0.597 local terms energy: -97.468427 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 12.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -614.453874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.453874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.594834 (E_RNA) where: Base-Base interactions energy: -443.259 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.244 local terms energy: -171.091618 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -596.283256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.283256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.623606 (E_RNA) where: Base-Base interactions energy: -437.110 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.003 local terms energy: -159.511438 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -594.765740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.765740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.044272 (E_RNA) where: Base-Base interactions energy: -436.971 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.000 local terms energy: -158.073153 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -580.961425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.961425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.468796 (E_RNA) where: Base-Base interactions energy: -425.992 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.006 local terms energy: -155.470926 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -580.801665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.801665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.241094 (E_RNA) where: Base-Base interactions energy: -426.632 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.042 local terms energy: -154.567834 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -516.243617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.243617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.071545 (E_RNA) where: Base-Base interactions energy: -386.614 where: short stacking energy: -142.898 Base-Backbone interact. energy: 0.722 local terms energy: -140.179251 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 9.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -506.247419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.247419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.486369 (E_RNA) where: Base-Base interactions energy: -380.339 where: short stacking energy: -140.451 Base-Backbone interact. energy: 0.615 local terms energy: -127.761872 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -38.290 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: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -460.021761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.021761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.833161 (E_RNA) where: Base-Base interactions energy: -345.241 where: short stacking energy: -125.153 Base-Backbone interact. energy: 1.350 local terms energy: -117.942259 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -32.186 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: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -401.794175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.794175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.986451 (E_RNA) where: Base-Base interactions energy: -285.160 where: short stacking energy: -108.618 Base-Backbone interact. energy: -0.024 local terms energy: -121.803057 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 5.192 (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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -397.683433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.683433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.824148 (E_RNA) where: Base-Base interactions energy: -302.351 where: short stacking energy: -108.693 Base-Backbone interact. energy: 4.006 local terms energy: -111.478247 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 12.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -606.655205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.655205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.885965 (E_RNA) where: Base-Base interactions energy: -440.692 where: short stacking energy: -174.452 Base-Backbone interact. energy: -0.003 local terms energy: -166.190997 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -600.213040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.213040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.770404 (E_RNA) where: Base-Base interactions energy: -440.610 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.001 local terms energy: -160.160153 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -50.104 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: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -595.692625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.692625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.611663 (E_RNA) where: Base-Base interactions energy: -440.575 where: short stacking energy: -174.462 Base-Backbone interact. energy: -0.001 local terms energy: -156.035254 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -589.105226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.105226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.629758 (E_RNA) where: Base-Base interactions energy: -427.947 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.158 local terms energy: -161.524951 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -580.689110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.893577 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.003 local terms energy: -154.983510 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -524.664772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.664772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.631060 (E_RNA) where: Base-Base interactions energy: -389.545 where: short stacking energy: -149.113 Base-Backbone interact. energy: 0.384 local terms energy: -136.469907 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -515.298729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.298729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.867343 (E_RNA) where: Base-Base interactions energy: -386.332 where: short stacking energy: -139.443 Base-Backbone interact. energy: 2.352 local terms energy: -134.886618 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -35.218 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: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -467.575798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.575798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.104073 (E_RNA) where: Base-Base interactions energy: -352.167 where: short stacking energy: -125.909 Base-Backbone interact. energy: 1.414 local terms energy: -121.351301 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 4.528 (S_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: 209 Temperature: 1.300000 Total energy: -421.605163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.605163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.662526 (E_RNA) where: Base-Base interactions energy: -318.994 where: short stacking energy: -104.831 Base-Backbone interact. energy: -0.652 local terms energy: -107.016615 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -387.838967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.838967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.173567 (E_RNA) where: Base-Base interactions energy: -285.513 where: short stacking energy: -92.214 Base-Backbone interact. energy: -0.280 local terms energy: -112.379720 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 10.335 (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: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -603.953432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.953432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.561428 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.004 local terms energy: -170.173337 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -606.089366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.089366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.310270 (E_RNA) where: Base-Base interactions energy: -431.562 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.588 local terms energy: -174.160188 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -599.994795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.994795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.251208 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.001 local terms energy: -163.541971 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -580.409911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.409911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.091303 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.123 local terms energy: -152.151441 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -50.364 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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -577.571794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.571794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.189364 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.045 local terms energy: -150.290745 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -50.240 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: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -517.334280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.334280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.733646 (E_RNA) where: Base-Base interactions energy: -393.958 where: short stacking energy: -143.156 Base-Backbone interact. energy: -0.491 local terms energy: -124.285091 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -513.768577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.768577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.554416 (E_RNA) where: Base-Base interactions energy: -388.286 where: short stacking energy: -139.561 Base-Backbone interact. energy: 1.164 local terms energy: -128.432496 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -454.725148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.725148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.785823 (E_RNA) where: Base-Base interactions energy: -340.632 where: short stacking energy: -121.285 Base-Backbone interact. energy: 0.660 local terms energy: -118.813658 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -29.430 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: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -417.069978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.069978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.768875 (E_RNA) where: Base-Base interactions energy: -311.791 where: short stacking energy: -105.647 Base-Backbone interact. energy: 2.881 local terms energy: -112.858660 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -23.192 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -379.877239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.877239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.864958 (E_RNA) where: Base-Base interactions energy: -296.676 where: short stacking energy: -106.057 Base-Backbone interact. energy: 1.456 local terms energy: -99.645562 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 14.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -611.357940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.357940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.677661 (E_RNA) where: Base-Base interactions energy: -445.454 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.002 local terms energy: -166.221530 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -49.481 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: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -602.565189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.565189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.016274 (E_RNA) where: Base-Base interactions energy: -442.219 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.212 local terms energy: -160.585121 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.216 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: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -590.115021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.115021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.471004 (E_RNA) where: Base-Base interactions energy: -431.511 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.004 local terms energy: -158.956189 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -587.332745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.332745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.506072 (E_RNA) where: Base-Base interactions energy: -436.682 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.278 local terms energy: -150.546469 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -583.473117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.473117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.762862 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.005 local terms energy: -151.951415 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -524.619728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.619728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.942906 (E_RNA) where: Base-Base interactions energy: -389.984 where: short stacking energy: -151.747 Base-Backbone interact. energy: -0.217 local terms energy: -135.741763 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -504.688453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.688453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.310472 (E_RNA) where: Base-Base interactions energy: -375.911 where: short stacking energy: -135.855 Base-Backbone interact. energy: 0.166 local terms energy: -130.565521 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -406.738248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.738248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.023608 (E_RNA) where: Base-Base interactions energy: -297.084 where: short stacking energy: -111.557 Base-Backbone interact. energy: -0.824 local terms energy: -118.116035 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 9.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -449.948450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.948450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.432210 (E_RNA) where: Base-Base interactions energy: -335.515 where: short stacking energy: -118.470 Base-Backbone interact. energy: -1.447 local terms energy: -117.470155 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -367.058515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.058515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.906731 (E_RNA) where: Base-Base interactions energy: -272.569 where: short stacking energy: -104.155 Base-Backbone interact. energy: 0.888 local terms energy: -104.225930 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 8.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -608.186074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.186074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.756310 (E_RNA) where: Base-Base interactions energy: -438.688 where: short stacking energy: -172.161 Base-Backbone interact. energy: -0.000 local terms energy: -170.068020 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -48.385 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: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -607.917123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.917123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.018878 (E_RNA) where: Base-Base interactions energy: -448.745 where: short stacking energy: -175.050 Base-Backbone interact. energy: -0.001 local terms energy: -159.272433 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -589.011234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.011234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.302779 (E_RNA) where: Base-Base interactions energy: -424.299 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.003 local terms energy: -165.000531 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -593.114088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.114088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.191447 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -168.773 Base-Backbone interact. energy: -0.002 local terms energy: -154.438318 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -580.837592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.837592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.256035 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.575 local terms energy: -149.514184 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -49.889 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: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -529.490895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.490895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.204034 (E_RNA) where: Base-Base interactions energy: -384.619 where: short stacking energy: -143.471 Base-Backbone interact. energy: -0.825 local terms energy: -144.760093 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -424.533482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.533482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.999443 (E_RNA) where: Base-Base interactions energy: -307.006 where: short stacking energy: -110.247 Base-Backbone interact. energy: 0.308 local terms energy: -122.301529 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -502.319207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.319207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.673024 (E_RNA) where: Base-Base interactions energy: -377.195 where: short stacking energy: -138.777 Base-Backbone interact. energy: 2.904 local terms energy: -129.382035 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -455.874075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.874075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.801444 (E_RNA) where: Base-Base interactions energy: -353.019 where: short stacking energy: -123.754 Base-Backbone interact. energy: -0.468 local terms energy: -108.314642 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -369.571481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.571481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.948297 (E_RNA) where: Base-Base interactions energy: -292.525 where: short stacking energy: -110.984 Base-Backbone interact. energy: 0.817 local terms energy: -94.239800 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 16.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -604.400767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.400767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.738526 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.001 local terms energy: -164.840352 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -51.882 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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -600.959163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.959163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.216150 (E_RNA) where: Base-Base interactions energy: -439.261 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.044 local terms energy: -161.911771 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -588.584063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.584063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.253815 (E_RNA) where: Base-Base interactions energy: -431.364 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.003 local terms energy: -157.886400 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -596.785278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.169220 (E_RNA) where: Base-Base interactions energy: -438.307 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.001 local terms energy: -158.860687 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.281 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: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -581.616212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.616212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.832150 (E_RNA) where: Base-Base interactions energy: -421.585 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.043 local terms energy: -160.204453 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -515.783217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.783217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.440259 (E_RNA) where: Base-Base interactions energy: -379.467 where: short stacking energy: -142.768 Base-Backbone interact. energy: 0.387 local terms energy: -138.360563 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -437.702604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.702604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.778665 (E_RNA) where: Base-Base interactions energy: -333.882 where: short stacking energy: -109.885 Base-Backbone interact. energy: 1.007 local terms energy: -108.904184 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -23.680 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: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -492.340566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.340566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.053859 (E_RNA) where: Base-Base interactions energy: -373.775 where: short stacking energy: -134.883 Base-Backbone interact. energy: 0.683 local terms energy: -123.961875 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -37.009 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: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -449.284404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.284404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.370921 (E_RNA) where: Base-Base interactions energy: -353.230 where: short stacking energy: -129.747 Base-Backbone interact. energy: 8.001 local terms energy: -109.142380 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 5.087 (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: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -382.051708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.051708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.646116 (E_RNA) where: Base-Base interactions energy: -292.035 where: short stacking energy: -102.018 Base-Backbone interact. energy: 0.341 local terms energy: -102.951623 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 12.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -600.167818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.167818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.248426 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.001 local terms energy: -160.899345 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -592.105925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.105925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.565492 (E_RNA) where: Base-Base interactions energy: -435.696 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.123 local terms energy: -156.746561 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.144 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: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -587.771819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.771819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.075439 (E_RNA) where: Base-Base interactions energy: -435.194 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.003 local terms energy: -152.878568 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -586.904707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.904707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.996655 (E_RNA) where: Base-Base interactions energy: -433.576 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.053 local terms energy: -153.367843 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -582.983291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.983291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.675967 (E_RNA) where: Base-Base interactions energy: -421.442 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.050 local terms energy: -162.183128 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -49.520 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: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -536.785892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.785892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.563010 (E_RNA) where: Base-Base interactions energy: -398.923 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.441 local terms energy: -138.199566 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -37.731 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: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -497.319268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.319268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.206788 (E_RNA) where: Base-Base interactions energy: -368.260 where: short stacking energy: -132.612 Base-Backbone interact. energy: 1.325 local terms energy: -132.272323 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -40.183 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: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -410.665063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.665063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.822833 (E_RNA) where: Base-Base interactions energy: -309.308 where: short stacking energy: -106.738 Base-Backbone interact. energy: -0.981 local terms energy: -107.533729 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -377.794121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.794121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.695110 (E_RNA) where: Base-Base interactions energy: -279.617 where: short stacking energy: -85.864 Base-Backbone interact. energy: 3.831 local terms energy: -115.908821 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 13.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -442.197698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.197698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.640968 (E_RNA) where: Base-Base interactions energy: -335.714 where: short stacking energy: -114.289 Base-Backbone interact. energy: -0.448 local terms energy: -109.479517 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -28.389 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: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -614.297465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.297465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.631677 (E_RNA) where: Base-Base interactions energy: -447.758 where: short stacking energy: -176.516 Base-Backbone interact. energy: -0.001 local terms energy: -166.873476 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -601.565188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.565188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.132028 (E_RNA) where: Base-Base interactions energy: -444.285 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.001 local terms energy: -157.846985 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -51.105 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: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -589.309560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.309560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.500876 (E_RNA) where: Base-Base interactions energy: -431.462 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.003 local terms energy: -158.035580 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -592.411304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.411304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.550783 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.001 local terms energy: -158.150737 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -578.326745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.326745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.828454 (E_RNA) where: Base-Base interactions energy: -417.565 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.001 local terms energy: -161.483493 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -521.367311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.367311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.425462 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -143.696 Base-Backbone interact. energy: 2.507 local terms energy: -129.258411 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -519.689876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.689876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.888855 (E_RNA) where: Base-Base interactions energy: -386.109 where: short stacking energy: -148.508 Base-Backbone interact. energy: -1.348 local terms energy: -136.432103 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -41.204 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: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -400.474907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.474907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.163301 (E_RNA) where: Base-Base interactions energy: -299.912 where: short stacking energy: -101.380 Base-Backbone interact. energy: -1.607 local terms energy: -108.644009 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 9.688 (S_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: 215 Temperature: 1.300000 Total energy: -414.502888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.502888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.022342 (E_RNA) where: Base-Base interactions energy: -317.271 where: short stacking energy: -127.074 Base-Backbone interact. energy: 0.131 local terms energy: -104.882351 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -431.150695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.150695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.082963 (E_RNA) where: Base-Base interactions energy: -334.742 where: short stacking energy: -125.235 Base-Backbone interact. energy: -0.266 local terms energy: -102.075437 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -608.197751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.197751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.588365 (E_RNA) where: Base-Base interactions energy: -443.455 where: short stacking energy: -173.921 Base-Backbone interact. energy: -0.042 local terms energy: -165.090825 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -598.666467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.707834 (E_RNA) where: Base-Base interactions energy: -439.365 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.002 local terms energy: -159.340742 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -589.170692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.170692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.396250 (E_RNA) where: Base-Base interactions energy: -432.865 where: short stacking energy: -167.189 Base-Backbone interact. energy: 1.470 local terms energy: -158.001750 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -48.246 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: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -583.438915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.438915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.845762 (E_RNA) where: Base-Base interactions energy: -430.027 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.006 local terms energy: -157.017473 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -586.514527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.514527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.961435 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.076 local terms energy: -154.151980 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -522.337377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.337377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.522423 (E_RNA) where: Base-Base interactions energy: -392.568 where: short stacking energy: -145.157 Base-Backbone interact. energy: 0.008 local terms energy: -130.962372 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -36.007 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: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -518.686960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.686960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.981929 (E_RNA) where: Base-Base interactions energy: -391.632 where: short stacking energy: -150.381 Base-Backbone interact. energy: 0.103 local terms energy: -130.452624 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -39.607 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: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -407.761964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.761964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.388212 (E_RNA) where: Base-Base interactions energy: -314.312 where: short stacking energy: -112.365 Base-Backbone interact. energy: -1.261 local terms energy: -106.815005 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -5.919 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 14.626 (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: 216 Temperature: 1.300000 Total energy: -443.225682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.225682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.878966 (E_RNA) where: Base-Base interactions energy: -330.342 where: short stacking energy: -120.659 Base-Backbone interact. energy: 2.624 local terms energy: -120.160790 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -380.288700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.288700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.185936 (E_RNA) where: Base-Base interactions energy: -285.275 where: short stacking energy: -105.081 Base-Backbone interact. energy: -2.592 local terms energy: -100.318501 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 7.897 (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: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -606.372552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.372552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.739745 (E_RNA) where: Base-Base interactions energy: -440.383 where: short stacking energy: -171.252 Base-Backbone interact. energy: -0.003 local terms energy: -166.353898 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -51.203 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: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -600.946877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.946877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.160842 (E_RNA) where: Base-Base interactions energy: -443.390 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.001 local terms energy: -157.769936 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -591.952085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.952085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.081449 (E_RNA) where: Base-Base interactions energy: -440.139 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.422 local terms energy: -151.520305 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -592.658951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.658951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.751939 (E_RNA) where: Base-Base interactions energy: -433.622 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.001 local terms energy: -159.331834 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -590.356866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.356866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.692612 (E_RNA) where: Base-Base interactions energy: -428.350 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.043 local terms energy: -162.299016 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -530.502290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.502290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.658555 (E_RNA) where: Base-Base interactions energy: -385.338 where: short stacking energy: -141.406 Base-Backbone interact. energy: 0.296 local terms energy: -146.615962 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -39.087 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: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -508.507525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.507525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.398953 (E_RNA) where: Base-Base interactions energy: -373.841 where: short stacking energy: -142.107 Base-Backbone interact. energy: 2.453 local terms energy: -138.010523 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -479.270269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.270269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.423253 (E_RNA) where: Base-Base interactions energy: -350.516 where: short stacking energy: -122.499 Base-Backbone interact. energy: -0.116 local terms energy: -130.791153 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -32.091 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: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -407.137804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.137804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.129397 (E_RNA) where: Base-Base interactions energy: -304.630 where: short stacking energy: -117.223 Base-Backbone interact. energy: -1.498 local terms energy: -114.001175 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 12.992 (S_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: 217 Temperature: 1.350000 Total energy: -390.002237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.002237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.711252 (E_RNA) where: Base-Base interactions energy: -292.844 where: short stacking energy: -115.421 Base-Backbone interact. energy: 1.733 local terms energy: -107.600299 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 8.709 (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: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -607.353299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.353299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.408371 (E_RNA) where: Base-Base interactions energy: -443.458 where: short stacking energy: -175.267 Base-Backbone interact. energy: -0.003 local terms energy: -163.947112 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -600.759299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.759299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.081763 (E_RNA) where: Base-Base interactions energy: -440.062 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.312 local terms energy: -161.073890 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -586.424068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.424068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.552760 (E_RNA) where: Base-Base interactions energy: -432.225 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.003 local terms energy: -154.324600 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -596.109060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.109060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.390614 (E_RNA) where: Base-Base interactions energy: -436.896 where: short stacking energy: -173.448 Base-Backbone interact. energy: -0.001 local terms energy: -159.493589 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -530.029954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.029954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.177276 (E_RNA) where: Base-Base interactions energy: -383.054 where: short stacking energy: -143.142 Base-Backbone interact. energy: -0.381 local terms energy: -150.741730 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -38.369 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: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -570.757871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.757871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.308205 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.022 local terms energy: -152.733617 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -48.923 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: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -507.263475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.263475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.439555 (E_RNA) where: Base-Base interactions energy: -375.221 where: short stacking energy: -137.417 Base-Backbone interact. energy: 2.536 local terms energy: -136.753959 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -34.502 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: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -447.341732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.341732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.838517 (E_RNA) where: Base-Base interactions energy: -337.835 where: short stacking energy: -125.844 Base-Backbone interact. energy: 0.666 local terms energy: -117.669249 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -398.884612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.884612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.350252 (E_RNA) where: Base-Base interactions energy: -297.456 where: short stacking energy: -104.499 Base-Backbone interact. energy: 5.495 local terms energy: -116.388664 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 9.466 (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: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -399.010679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.010679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.038752 (E_RNA) where: Base-Base interactions energy: -301.386 where: short stacking energy: -106.916 Base-Backbone interact. energy: -1.931 local terms energy: -100.721662 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -609.287526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.287526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.637686 (E_RNA) where: Base-Base interactions energy: -454.140 where: short stacking energy: -176.597 Base-Backbone interact. energy: -0.001 local terms energy: -155.497216 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -600.024797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.024797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.594919 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -167.067 Base-Backbone interact. energy: -1.318 local terms energy: -161.876979 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -594.712487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.712487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.955999 (E_RNA) where: Base-Base interactions energy: -442.825 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.001 local terms energy: -152.315595 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -588.914597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.914597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.372321 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.001 local terms energy: -158.638466 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -524.797933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.797933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.482204 (E_RNA) where: Base-Base interactions energy: -391.740 where: short stacking energy: -143.216 Base-Backbone interact. energy: -0.331 local terms energy: -133.410566 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -38.162 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: 219 Temperature: 1.150000 Total energy: -561.870008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.870008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.319603 (E_RNA) where: Base-Base interactions energy: -419.578 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.151 local terms energy: -142.590945 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -528.817926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.817926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.921408 (E_RNA) where: Base-Base interactions energy: -402.400 where: short stacking energy: -149.321 Base-Backbone interact. energy: 2.116 local terms energy: -129.356143 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -454.952213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.952213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.756841 (E_RNA) where: Base-Base interactions energy: -348.344 where: short stacking energy: -118.122 Base-Backbone interact. energy: 1.641 local terms energy: -111.053775 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -28.342 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: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -480.065170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.065170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.126632 (E_RNA) where: Base-Base interactions energy: -369.122 where: short stacking energy: -129.890 Base-Backbone interact. energy: -0.077 local terms energy: -111.927145 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -34.527 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: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -380.774671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.774671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.222705 (E_RNA) where: Base-Base interactions energy: -283.520 where: short stacking energy: -100.224 Base-Backbone interact. energy: -0.138 local terms energy: -110.564027 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 13.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -606.668804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.668804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.784857 (E_RNA) where: Base-Base interactions energy: -437.639 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.000 local terms energy: -169.145592 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -49.105 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: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -604.429705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.429705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.508211 (E_RNA) where: Base-Base interactions energy: -438.362 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.000 local terms energy: -166.146208 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -586.754278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.754278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.337614 (E_RNA) where: Base-Base interactions energy: -429.803 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.002 local terms energy: -157.532763 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -589.920125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.920125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.333169 (E_RNA) where: Base-Base interactions energy: -424.211 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.010 local terms energy: -166.937919 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -572.418877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.418877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.629515 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -149.197 Base-Backbone interact. energy: -0.063 local terms energy: -154.215340 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -521.903226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.903226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.887420 (E_RNA) where: Base-Base interactions energy: -381.034 where: short stacking energy: -137.872 Base-Backbone interact. energy: -0.632 local terms energy: -141.221712 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -508.484413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.484413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.531575 (E_RNA) where: Base-Base interactions energy: -382.964 where: short stacking energy: -139.934 Base-Backbone interact. energy: -0.227 local terms energy: -129.340286 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -36.226 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: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -459.664313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.664313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.455678 (E_RNA) where: Base-Base interactions energy: -353.967 where: short stacking energy: -126.295 Base-Backbone interact. energy: 0.921 local terms energy: -108.410243 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -27.310 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -472.038343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.038343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.456941 (E_RNA) where: Base-Base interactions energy: -356.223 where: short stacking energy: -130.028 Base-Backbone interact. energy: 4.596 local terms energy: -122.328307 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -408.415595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.415595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.960732 (E_RNA) where: Base-Base interactions energy: -315.375 where: short stacking energy: -103.000 Base-Backbone interact. energy: -1.523 local terms energy: -99.063097 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 7.545 (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: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -605.159361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.159361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.344926 (E_RNA) where: Base-Base interactions energy: -438.180 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.001 local terms energy: -167.164376 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -588.447427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.447427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567560 (E_RNA) where: Base-Base interactions energy: -438.071 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.045 local terms energy: -150.451702 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -594.436315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.436315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.725402 (E_RNA) where: Base-Base interactions energy: -437.614 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.001 local terms energy: -157.110255 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -579.798442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.798442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.897458 (E_RNA) where: Base-Base interactions energy: -438.853 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.679 local terms energy: -140.364851 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -50.647 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: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -586.164484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.164484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.777613 (E_RNA) where: Base-Base interactions energy: -428.169 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.041 local terms energy: -158.567528 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -516.009602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.009602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.094511 (E_RNA) where: Base-Base interactions energy: -388.216 where: short stacking energy: -141.175 Base-Backbone interact. energy: -2.317 local terms energy: -127.561654 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -512.519672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.519672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.087928 (E_RNA) where: Base-Base interactions energy: -381.532 where: short stacking energy: -142.732 Base-Backbone interact. energy: 1.224 local terms energy: -136.780128 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 4.568 (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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -504.178103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.178103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.521780 (E_RNA) where: Base-Base interactions energy: -381.405 where: short stacking energy: -139.478 Base-Backbone interact. energy: -1.517 local terms energy: -125.599886 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -456.479759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.479759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.037364 (E_RNA) where: Base-Base interactions energy: -355.004 where: short stacking energy: -125.798 Base-Backbone interact. energy: 3.799 local terms energy: -107.832866 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -403.870605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.870605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.216817 (E_RNA) where: Base-Base interactions energy: -295.967 where: short stacking energy: -113.851 Base-Backbone interact. energy: -0.988 local terms energy: -119.261996 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 12.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -601.160918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.160918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.288071 (E_RNA) where: Base-Base interactions energy: -442.709 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.006 local terms energy: -158.573687 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -595.521554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.521554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.808109 (E_RNA) where: Base-Base interactions energy: -444.381 where: short stacking energy: -175.850 Base-Backbone interact. energy: -0.122 local terms energy: -151.305084 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.005 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: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -579.466432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.466432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.300881 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.155 local terms energy: -155.297462 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -592.199359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.199359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.655869 (E_RNA) where: Base-Base interactions energy: -429.660 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.001 local terms energy: -162.994654 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -587.895132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.895132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.041755 (E_RNA) where: Base-Base interactions energy: -433.761 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.297 local terms energy: -153.983774 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -527.104726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.104726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.926926 (E_RNA) where: Base-Base interactions energy: -394.922 where: short stacking energy: -151.891 Base-Backbone interact. energy: 0.888 local terms energy: -133.892827 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -516.632753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.632753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.350978 (E_RNA) where: Base-Base interactions energy: -383.004 where: short stacking energy: -140.685 Base-Backbone interact. energy: 0.350 local terms energy: -134.697233 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -511.589386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.589386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.937131 (E_RNA) where: Base-Base interactions energy: -399.134 where: short stacking energy: -149.159 Base-Backbone interact. energy: 2.686 local terms energy: -118.489487 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -35.416 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -405.706263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.706263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.392652 (E_RNA) where: Base-Base interactions energy: -304.903 where: short stacking energy: -104.106 Base-Backbone interact. energy: -0.668 local terms energy: -108.821304 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -421.030364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.030364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.066616 (E_RNA) where: Base-Base interactions energy: -313.636 where: short stacking energy: -110.171 Base-Backbone interact. energy: 0.237 local terms energy: -111.667906 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -28.015 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: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -601.071772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.071772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.087948 (E_RNA) where: Base-Base interactions energy: -444.423 where: short stacking energy: -172.668 Base-Backbone interact. energy: -0.001 local terms energy: -156.664595 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -50.178 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: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -604.048661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.048661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.609355 (E_RNA) where: Base-Base interactions energy: -444.043 where: short stacking energy: -173.483 Base-Backbone interact. energy: -0.165 local terms energy: -160.401859 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -589.318605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.318605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.913146 (E_RNA) where: Base-Base interactions energy: -433.782 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.004 local terms energy: -156.127731 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -49.433 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: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -578.400238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.400238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.709247 (E_RNA) where: Base-Base interactions energy: -430.556 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.240 local terms energy: -147.912569 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -591.751345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.751345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.926718 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.003 local terms energy: -160.045634 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -51.034 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: 223 Temperature: 1.150000 Total energy: -521.321006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.321006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.163065 (E_RNA) where: Base-Base interactions energy: -392.221 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.844 local terms energy: -131.097098 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -41.087 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: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -516.602822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.602822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.563104 (E_RNA) where: Base-Base interactions energy: -379.918 where: short stacking energy: -139.450 Base-Backbone interact. energy: -0.786 local terms energy: -137.858510 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -498.980642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.980642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.112907 (E_RNA) where: Base-Base interactions energy: -375.879 where: short stacking energy: -146.672 Base-Backbone interact. energy: 1.173 local terms energy: -130.407226 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -435.915554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.915554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.365790 (E_RNA) where: Base-Base interactions energy: -322.961 where: short stacking energy: -125.355 Base-Backbone interact. energy: -1.511 local terms energy: -120.893652 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 9.450 (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: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -422.426843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.426843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.517700 (E_RNA) where: Base-Base interactions energy: -324.680 where: short stacking energy: -111.013 Base-Backbone interact. energy: 0.692 local terms energy: -105.529311 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -604.782700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.782700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.150756 (E_RNA) where: Base-Base interactions energy: -443.827 where: short stacking energy: -173.806 Base-Backbone interact. energy: -0.002 local terms energy: -161.321628 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -50.839 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: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -602.735005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.735005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.917496 (E_RNA) where: Base-Base interactions energy: -438.567 where: short stacking energy: -175.079 Base-Backbone interact. energy: -0.000 local terms energy: -164.349608 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -592.414956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.414956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.877879 (E_RNA) where: Base-Base interactions energy: -439.223 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.001 local terms energy: -153.654114 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -573.092314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.092314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.332493 (E_RNA) where: Base-Base interactions energy: -423.495 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.058 local terms energy: -149.779008 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -573.927085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.927085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.289537 (E_RNA) where: Base-Base interactions energy: -426.892 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.034 local terms energy: -147.363482 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -522.216445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.216445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.270455 (E_RNA) where: Base-Base interactions energy: -392.902 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.520 local terms energy: -131.848460 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -39.236 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: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -533.536418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.536418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.861832 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -150.824 Base-Backbone interact. energy: -1.215 local terms energy: -139.995981 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -42.371 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: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -504.235103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.235103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.761565 (E_RNA) where: Base-Base interactions energy: -377.239 where: short stacking energy: -131.284 Base-Backbone interact. energy: -0.781 local terms energy: -127.741751 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -461.722639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.722639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.774491 (E_RNA) where: Base-Base interactions energy: -343.916 where: short stacking energy: -123.959 Base-Backbone interact. energy: 0.410 local terms energy: -130.269214 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 12.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -423.784879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.784879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.289094 (E_RNA) where: Base-Base interactions energy: -318.618 where: short stacking energy: -108.962 Base-Backbone interact. energy: -0.299 local terms energy: -109.372233 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -605.848065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.848065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.095426 (E_RNA) where: Base-Base interactions energy: -440.996 where: short stacking energy: -172.492 Base-Backbone interact. energy: -0.122 local terms energy: -164.976800 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -49.720 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: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -593.586086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.586086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.929820 (E_RNA) where: Base-Base interactions energy: -442.303 where: short stacking energy: -174.054 Base-Backbone interact. energy: -0.122 local terms energy: -151.505179 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -595.525622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.525622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.048189 (E_RNA) where: Base-Base interactions energy: -439.349 where: short stacking energy: -173.295 Base-Backbone interact. energy: -0.741 local terms energy: -155.957844 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.272 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: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -575.728345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.728345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.734388 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.002 local terms energy: -159.104932 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -50.903 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: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -577.670567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.670567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.842719 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -166.452 Base-Backbone interact. energy: -0.008 local terms energy: -152.545363 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -530.394674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.394674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.607294 (E_RNA) where: Base-Base interactions energy: -384.110 where: short stacking energy: -142.303 Base-Backbone interact. energy: -1.377 local terms energy: -148.120649 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -527.183478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.183478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.960354 (E_RNA) where: Base-Base interactions energy: -381.463 where: short stacking energy: -138.790 Base-Backbone interact. energy: 0.767 local terms energy: -147.264607 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -41.046 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: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -476.845066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.845066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.533393 (E_RNA) where: Base-Base interactions energy: -356.888 where: short stacking energy: -124.736 Base-Backbone interact. energy: -0.135 local terms energy: -128.509851 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 8.688 (S_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: -487.082118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.082118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.409202 (E_RNA) where: Base-Base interactions energy: -373.548 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.041 local terms energy: -114.820206 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -416.268455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.268455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.816519 (E_RNA) where: Base-Base interactions energy: -307.792 where: short stacking energy: -98.499 Base-Backbone interact. energy: 1.529 local terms energy: -113.553436 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -31.231 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: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -604.508082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.508082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.859454 (E_RNA) where: Base-Base interactions energy: -447.928 where: short stacking energy: -177.011 Base-Backbone interact. energy: -0.041 local terms energy: -156.890662 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.503 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: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -595.066523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.066523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.169946 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.001 local terms energy: -162.446713 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -585.495143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.495143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.833089 (E_RNA) where: Base-Base interactions energy: -440.662 where: short stacking energy: -170.532 Base-Backbone interact. energy: 1.775 local terms energy: -148.184884 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -595.171465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.171465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.622793 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.041 local terms energy: -157.752699 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -584.589086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.589086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.354705 (E_RNA) where: Base-Base interactions energy: -432.681 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.005 local terms energy: -153.843739 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -537.578131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.578131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.970684 (E_RNA) where: Base-Base interactions energy: -392.426 where: short stacking energy: -144.492 Base-Backbone interact. energy: -0.259 local terms energy: -146.286117 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -41.585 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: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -535.269127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.269127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.600342 (E_RNA) where: Base-Base interactions energy: -395.529 where: short stacking energy: -146.226 Base-Backbone interact. energy: 2.623 local terms energy: -142.694197 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -42.598 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: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -468.443401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.443401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.983023 (E_RNA) where: Base-Base interactions energy: -356.696 where: short stacking energy: -127.921 Base-Backbone interact. energy: -0.333 local terms energy: -120.954147 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -494.516787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.516787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.503611 (E_RNA) where: Base-Base interactions energy: -376.709 where: short stacking energy: -142.803 Base-Backbone interact. energy: -1.230 local terms energy: -117.563991 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -36.407 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: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -381.944563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.944563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.062254 (E_RNA) where: Base-Base interactions energy: -284.396 where: short stacking energy: -100.151 Base-Backbone interact. energy: 1.709 local terms energy: -105.375248 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -603.230928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.230928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.571684 (E_RNA) where: Base-Base interactions energy: -435.285 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.001 local terms energy: -168.285270 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -600.701209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.701209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.231537 (E_RNA) where: Base-Base interactions energy: -436.257 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.001 local terms energy: -164.973374 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -51.289 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: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -587.464330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.464330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.594148 (E_RNA) where: Base-Base interactions energy: -434.013 where: short stacking energy: -166.596 Base-Backbone interact. energy: 2.434 local terms energy: -158.430620 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -601.025920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.025920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.636283 (E_RNA) where: Base-Base interactions energy: -437.059 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.000 local terms energy: -164.577080 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.996 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: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -584.548210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.548210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.039226 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -166.358 Base-Backbone interact. energy: 0.023 local terms energy: -151.968266 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -525.636346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.636346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.580225 (E_RNA) where: Base-Base interactions energy: -390.621 where: short stacking energy: -142.587 Base-Backbone interact. energy: -1.099 local terms energy: -136.860169 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -41.477 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: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -531.811311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.811311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.292734 (E_RNA) where: Base-Base interactions energy: -386.357 where: short stacking energy: -147.462 Base-Backbone interact. energy: 0.130 local terms energy: -150.064942 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -503.648224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.648224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.473303 (E_RNA) where: Base-Base interactions energy: -376.893 where: short stacking energy: -143.408 Base-Backbone interact. energy: -1.724 local terms energy: -127.856708 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -37.973 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: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -430.462372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.462372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.993214 (E_RNA) where: Base-Base interactions energy: -332.921 where: short stacking energy: -118.889 Base-Backbone interact. energy: 4.270 local terms energy: -111.342202 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 9.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -385.897254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.897254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.770148 (E_RNA) where: Base-Base interactions energy: -283.972 where: short stacking energy: -100.056 Base-Backbone interact. energy: 1.174 local terms energy: -109.972648 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -602.271371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.271371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.854955 (E_RNA) where: Base-Base interactions energy: -440.127 where: short stacking energy: -171.778 Base-Backbone interact. energy: -0.001 local terms energy: -162.726474 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -596.390518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.390518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.683960 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.001 local terms energy: -158.771804 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -593.213983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.213983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.302640 (E_RNA) where: Base-Base interactions energy: -432.635 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.007 local terms energy: -160.660595 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -48.576 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: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -576.198774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.198774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443921 (E_RNA) where: Base-Base interactions energy: -424.231 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.047 local terms energy: -154.298169 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -583.357006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.357006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.587126 (E_RNA) where: Base-Base interactions energy: -423.240 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.003 local terms energy: -160.401640 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -528.632283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.632283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.135024 (E_RNA) where: Base-Base interactions energy: -394.482 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.503 local terms energy: -134.149780 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -525.718353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.718353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.284609 (E_RNA) where: Base-Base interactions energy: -389.145 where: short stacking energy: -141.326 Base-Backbone interact. energy: 0.295 local terms energy: -137.434624 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -39.220 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: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -508.405603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.405603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.294880 (E_RNA) where: Base-Base interactions energy: -388.460 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.459 local terms energy: -122.375311 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 2.889 (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: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -402.227154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.227154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.707243 (E_RNA) where: Base-Base interactions energy: -304.257 where: short stacking energy: -109.535 Base-Backbone interact. energy: 0.461 local terms energy: -106.910448 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 8.480 (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: 228 Temperature: 1.350000 Total energy: -416.275621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.275621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.789734 (E_RNA) where: Base-Base interactions energy: -309.360 where: short stacking energy: -107.759 Base-Backbone interact. energy: -0.359 local terms energy: -117.071065 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 10.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -611.825090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.825090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.033485 (E_RNA) where: Base-Base interactions energy: -441.929 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.001 local terms energy: -170.103743 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -599.058977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.058977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.226118 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.004 local terms energy: -166.053674 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -589.604614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.604614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.016948 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.051 local terms energy: -159.758815 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -590.584159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.584159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.862565 (E_RNA) where: Base-Base interactions energy: -435.270 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.013 local terms energy: -155.579063 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -570.929967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.929967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.374343 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.002 local terms energy: -149.390689 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -47.678 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: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -535.242803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.242803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.539736 (E_RNA) where: Base-Base interactions energy: -392.918 where: short stacking energy: -139.767 Base-Backbone interact. energy: 1.756 local terms energy: -144.378244 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -519.749489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.749489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.824968 (E_RNA) where: Base-Base interactions energy: -385.405 where: short stacking energy: -137.595 Base-Backbone interact. energy: -0.297 local terms energy: -136.123548 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -520.134946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.134946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.473209 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -144.282 Base-Backbone interact. energy: -1.036 local terms energy: -127.751048 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -39.016 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: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -385.167042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.167042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.819153 (E_RNA) where: Base-Base interactions energy: -290.955 where: short stacking energy: -108.480 Base-Backbone interact. energy: 1.136 local terms energy: -103.999675 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 8.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -420.909841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.909841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.298234 (E_RNA) where: Base-Base interactions energy: -313.337 where: short stacking energy: -116.020 Base-Backbone interact. energy: -0.571 local terms energy: -115.390154 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 8.388 (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: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -610.311695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.311695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.999947 (E_RNA) where: Base-Base interactions energy: -449.842 where: short stacking energy: -177.520 Base-Backbone interact. energy: -0.002 local terms energy: -161.156117 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -591.428610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.428610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.542920 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.003 local terms energy: -162.271699 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -584.709852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.709852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.111584 (E_RNA) where: Base-Base interactions energy: -433.852 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.280 local terms energy: -151.055865 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -576.506769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.506769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.885808 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.576 local terms energy: -158.526263 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -46.821 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: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -573.922152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.922152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.446023 (E_RNA) where: Base-Base interactions energy: -421.622 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.025 local terms energy: -153.079168 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -514.908166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.908166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.773711 (E_RNA) where: Base-Base interactions energy: -396.721 where: short stacking energy: -148.293 Base-Backbone interact. energy: 0.099 local terms energy: -119.151855 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -40.097 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: 230 Temperature: 1.200000 Total energy: -509.996168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.996168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.184112 (E_RNA) where: Base-Base interactions energy: -375.845 where: short stacking energy: -136.335 Base-Backbone interact. energy: -1.241 local terms energy: -136.098805 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -37.608 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: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -515.997934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.997934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.670406 (E_RNA) where: Base-Base interactions energy: -383.771 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.594 local terms energy: -133.305837 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 1.672 (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: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -434.158278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.158278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.038352 (E_RNA) where: Base-Base interactions energy: -324.943 where: short stacking energy: -110.887 Base-Backbone interact. energy: -0.192 local terms energy: -115.903701 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 6.880 (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: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -357.529621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.529621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.825918 (E_RNA) where: Base-Base interactions energy: -269.072 where: short stacking energy: -82.312 Base-Backbone interact. energy: 0.874 local terms energy: -98.627860 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -21.666 Dist. restrs. and SS energy: 9.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -610.587475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.587475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.787304 (E_RNA) where: Base-Base interactions energy: -450.916 where: short stacking energy: -180.131 Base-Backbone interact. energy: -0.243 local terms energy: -159.628301 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -52.613 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: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -595.025087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.025087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.461707 (E_RNA) where: Base-Base interactions energy: -425.928 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.182 local terms energy: -169.351796 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -52.450 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: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -585.903264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.903264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.335722 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.001 local terms energy: -163.108455 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -579.402726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.402726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.781687 (E_RNA) where: Base-Base interactions energy: -423.721 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.212 local terms energy: -155.848933 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -47.618 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: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -579.837038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.837038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.096638 (E_RNA) where: Base-Base interactions energy: -422.966 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.289 local terms energy: -156.841549 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -536.855043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.855043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.392015 (E_RNA) where: Base-Base interactions energy: -389.576 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.908 local terms energy: -146.908163 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -42.774 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: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -511.618042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.618042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.936162 (E_RNA) where: Base-Base interactions energy: -377.413 where: short stacking energy: -140.809 Base-Backbone interact. energy: 0.243 local terms energy: -136.766122 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -519.892054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.892054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.737999 (E_RNA) where: Base-Base interactions energy: -389.170 where: short stacking energy: -144.891 Base-Backbone interact. energy: 0.501 local terms energy: -137.069775 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 5.846 (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: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -419.875619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.875619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.232044 (E_RNA) where: Base-Base interactions energy: -317.669 where: short stacking energy: -118.902 Base-Backbone interact. energy: -0.301 local terms energy: -109.262787 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -326.093029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.093029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.675157 (E_RNA) where: Base-Base interactions energy: -239.720 where: short stacking energy: -84.635 Base-Backbone interact. energy: 0.300 local terms energy: -97.255904 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 10.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -609.714451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.714451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.157517 (E_RNA) where: Base-Base interactions energy: -441.062 where: short stacking energy: -173.252 Base-Backbone interact. energy: -0.004 local terms energy: -169.091497 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -49.945 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: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -593.010443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.010443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.219818 (E_RNA) where: Base-Base interactions energy: -436.695 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.002 local terms energy: -156.522394 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -589.119080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.119080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.372242 (E_RNA) where: Base-Base interactions energy: -429.885 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.001 local terms energy: -159.486072 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -583.369590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.369590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.667000 (E_RNA) where: Base-Base interactions energy: -439.948 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.006 local terms energy: -143.713084 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -580.584891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.584891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.887293 (E_RNA) where: Base-Base interactions energy: -416.735 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.164 local terms energy: -163.988080 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -523.095225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.095225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.339739 (E_RNA) where: Base-Base interactions energy: -389.974 where: short stacking energy: -144.509 Base-Backbone interact. energy: 4.385 local terms energy: -137.750514 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -41.678 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: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -528.978050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.978050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.146420 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -145.702 Base-Backbone interact. energy: 1.102 local terms energy: -146.170155 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -40.385 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: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -503.705498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.705498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.612319 (E_RNA) where: Base-Base interactions energy: -367.564 where: short stacking energy: -139.464 Base-Backbone interact. energy: 2.514 local terms energy: -139.561600 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -448.329642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.329642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.982143 (E_RNA) where: Base-Base interactions energy: -347.240 where: short stacking energy: -122.282 Base-Backbone interact. energy: 1.537 local terms energy: -115.279272 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 12.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -363.216403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.216403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.482773 (E_RNA) where: Base-Base interactions energy: -269.926 where: short stacking energy: -100.994 Base-Backbone interact. energy: -0.081 local terms energy: -103.475422 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 10.266 (S_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: 233 Temperature: 0.900000 Total energy: -608.444235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.444235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.669727 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.001 local terms energy: -168.295508 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -593.151765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.151765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.922303 (E_RNA) where: Base-Base interactions energy: -440.820 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.001 local terms energy: -153.101176 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -48.830 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: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -595.782185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.782185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.204280 (E_RNA) where: Base-Base interactions energy: -429.693 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.001 local terms energy: -166.658998 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -592.665737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.665737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.738475 (E_RNA) where: Base-Base interactions energy: -441.107 where: short stacking energy: -170.233 Base-Backbone interact. energy: -0.000 local terms energy: -152.154579 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -582.829588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.829588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.060218 (E_RNA) where: Base-Base interactions energy: -419.702 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.001 local terms energy: -163.357142 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -545.505469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.505469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.757021 (E_RNA) where: Base-Base interactions energy: -396.745 where: short stacking energy: -147.629 Base-Backbone interact. energy: 0.811 local terms energy: -151.822689 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -524.058082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.058082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.765038 (E_RNA) where: Base-Base interactions energy: -393.723 where: short stacking energy: -145.089 Base-Backbone interact. energy: -0.636 local terms energy: -130.406016 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -497.084998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.084998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.700313 (E_RNA) where: Base-Base interactions energy: -370.101 where: short stacking energy: -134.318 Base-Backbone interact. energy: -0.948 local terms energy: -129.651930 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -38.674 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: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -449.505160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.505160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.717466 (E_RNA) where: Base-Base interactions energy: -335.029 where: short stacking energy: -128.118 Base-Backbone interact. energy: -1.429 local terms energy: -121.259035 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 8.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -384.414210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.414210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.822378 (E_RNA) where: Base-Base interactions energy: -291.899 where: short stacking energy: -93.036 Base-Backbone interact. energy: 0.511 local terms energy: -106.434505 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 13.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -605.784428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.784428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.897512 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.001 local terms energy: -168.907954 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -598.138903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.138903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.268684 (E_RNA) where: Base-Base interactions energy: -436.085 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.002 local terms energy: -162.182515 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -587.724609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.724609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.859521 (E_RNA) where: Base-Base interactions energy: -440.289 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.289 local terms energy: -147.281527 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -589.958516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.958516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.410380 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.294 local terms energy: -158.541814 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -48.798 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: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -584.933241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.933241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.279029 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.425 local terms energy: -154.989842 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.048 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: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -528.800700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.800700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.370784 (E_RNA) where: Base-Base interactions energy: -393.770 where: short stacking energy: -140.370 Base-Backbone interact. energy: -1.608 local terms energy: -135.992376 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 2.570 (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: 234 Temperature: 1.200000 Total energy: -528.339099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.339099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.452008 (E_RNA) where: Base-Base interactions energy: -401.559 where: short stacking energy: -155.524 Base-Backbone interact. energy: 5.363 local terms energy: -133.256339 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -41.564 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: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -488.833873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.833873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.000786 (E_RNA) where: Base-Base interactions energy: -364.293 where: short stacking energy: -133.991 Base-Backbone interact. energy: -0.239 local terms energy: -129.469309 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -446.483508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.483508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.810256 (E_RNA) where: Base-Base interactions energy: -336.378 where: short stacking energy: -114.848 Base-Backbone interact. energy: -0.690 local terms energy: -118.742325 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -364.100979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.100979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.453814 (E_RNA) where: Base-Base interactions energy: -287.529 where: short stacking energy: -88.585 Base-Backbone interact. energy: 1.878 local terms energy: -94.802715 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 16.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -605.429543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.429543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.589028 (E_RNA) where: Base-Base interactions energy: -444.902 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.002 local terms energy: -161.559922 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -603.861390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.861390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.089472 (E_RNA) where: Base-Base interactions energy: -445.277 where: short stacking energy: -173.949 Base-Backbone interact. energy: -0.018 local terms energy: -158.795204 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -47.762 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: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -598.132258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.132258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.640298 (E_RNA) where: Base-Base interactions energy: -440.856 where: short stacking energy: -174.635 Base-Backbone interact. energy: -0.003 local terms energy: -157.781667 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -584.576004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.576004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.079714 (E_RNA) where: Base-Base interactions energy: -434.972 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.002 local terms energy: -150.106209 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -51.689 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: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -585.908639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.908639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.212293 (E_RNA) where: Base-Base interactions energy: -431.889 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.001 local terms energy: -154.322991 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -535.599292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.599292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.735581 (E_RNA) where: Base-Base interactions energy: -388.580 where: short stacking energy: -145.290 Base-Backbone interact. energy: 1.518 local terms energy: -149.673326 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -41.673 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: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -528.670761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.670761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.225550 (E_RNA) where: Base-Base interactions energy: -396.384 where: short stacking energy: -140.341 Base-Backbone interact. energy: -0.498 local terms energy: -133.343855 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -494.592782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.592782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.408625 (E_RNA) where: Base-Base interactions energy: -370.166 where: short stacking energy: -136.994 Base-Backbone interact. energy: 0.470 local terms energy: -125.712116 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -36.829 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: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -449.684797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.684797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.446175 (E_RNA) where: Base-Base interactions energy: -332.123 where: short stacking energy: -126.760 Base-Backbone interact. energy: -0.049 local terms energy: -124.274188 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -375.105495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.105495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.347151 (E_RNA) where: Base-Base interactions energy: -269.000 where: short stacking energy: -102.968 Base-Backbone interact. energy: 0.109 local terms energy: -114.691870 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 8.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -609.557490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.557490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.623727 (E_RNA) where: Base-Base interactions energy: -442.291 where: short stacking energy: -175.184 Base-Backbone interact. energy: -0.123 local terms energy: -167.209641 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -601.395778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.395778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.662050 (E_RNA) where: Base-Base interactions energy: -440.555 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.530 local terms energy: -160.576980 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -46.756 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: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -595.014434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.014434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.845678 (E_RNA) where: Base-Base interactions energy: -436.739 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.002 local terms energy: -159.103959 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.115 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: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -582.132150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.132150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.107301 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.042 local terms energy: -158.936093 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -584.312400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.312400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.793548 (E_RNA) where: Base-Base interactions energy: -431.427 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.003 local terms energy: -153.363008 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -50.394 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: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -528.572893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.572893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.962765 (E_RNA) where: Base-Base interactions energy: -398.191 where: short stacking energy: -146.126 Base-Backbone interact. energy: 4.462 local terms energy: -135.233989 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -525.163146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.163146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.630369 (E_RNA) where: Base-Base interactions energy: -389.161 where: short stacking energy: -142.811 Base-Backbone interact. energy: -0.639 local terms energy: -138.831003 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -37.567 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: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -512.957443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.957443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.011903 (E_RNA) where: Base-Base interactions energy: -376.871 where: short stacking energy: -139.868 Base-Backbone interact. energy: 0.037 local terms energy: -137.177318 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -37.319 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: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -451.105050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.105050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.044000 (E_RNA) where: Base-Base interactions energy: -342.488 where: short stacking energy: -125.015 Base-Backbone interact. energy: -0.907 local terms energy: -118.649131 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 10.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -441.516447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.516447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.155340 (E_RNA) where: Base-Base interactions energy: -340.358 where: short stacking energy: -124.013 Base-Backbone interact. energy: -0.626 local terms energy: -108.439756 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 7.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -606.222548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.222548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.619103 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.041 local terms energy: -170.286002 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -593.123937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.123937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.353591 (E_RNA) where: Base-Base interactions energy: -440.950 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.002 local terms energy: -152.401885 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -587.611349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.611349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.961828 (E_RNA) where: Base-Base interactions energy: -432.928 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.003 local terms energy: -155.030322 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -583.774562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.774562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.946176 (E_RNA) where: Base-Base interactions energy: -433.044 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.587 local terms energy: -150.315120 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -577.803152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.803152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.238751 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.461 local terms energy: -150.227810 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -538.872163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.872163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.353581 (E_RNA) where: Base-Base interactions energy: -404.853 where: short stacking energy: -148.926 Base-Backbone interact. energy: 4.510 local terms energy: -139.010347 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -521.031819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.031819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.996417 (E_RNA) where: Base-Base interactions energy: -386.706 where: short stacking energy: -143.149 Base-Backbone interact. energy: 2.788 local terms energy: -138.079138 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -517.218168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.218168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.657008 (E_RNA) where: Base-Base interactions energy: -384.299 where: short stacking energy: -140.997 Base-Backbone interact. energy: -2.391 local terms energy: -131.967339 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -453.778359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.778359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.334635 (E_RNA) where: Base-Base interactions energy: -335.903 where: short stacking energy: -116.745 Base-Backbone interact. energy: -0.451 local terms energy: -123.980063 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -460.864192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.864192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.170689 (E_RNA) where: Base-Base interactions energy: -344.144 where: short stacking energy: -129.849 Base-Backbone interact. energy: 2.436 local terms energy: -127.462679 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 8.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -604.520000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.520000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.053862 (E_RNA) where: Base-Base interactions energy: -436.629 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.001 local terms energy: -168.424042 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -51.688 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: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -592.689231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.689231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.945448 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.281 local terms energy: -164.147208 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -590.797604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.797604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.958048 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.001 local terms energy: -158.583046 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -592.749281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.749281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.030693 (E_RNA) where: Base-Base interactions energy: -434.447 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.140 local terms energy: -158.443501 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -556.322190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.322190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.619320 (E_RNA) where: Base-Base interactions energy: -412.984 where: short stacking energy: -159.704 Base-Backbone interact. energy: 2.536 local terms energy: -146.171300 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -582.944063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.944063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.123631 (E_RNA) where: Base-Base interactions energy: -435.670 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.042 local terms energy: -147.411628 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -514.794675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.794675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.365133 (E_RNA) where: Base-Base interactions energy: -372.322 where: short stacking energy: -126.402 Base-Backbone interact. energy: -0.927 local terms energy: -143.115884 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -516.445383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.445383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.270335 (E_RNA) where: Base-Base interactions energy: -381.729 where: short stacking energy: -141.793 Base-Backbone interact. energy: -0.717 local terms energy: -137.823837 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -477.787402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.787402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.098649 (E_RNA) where: Base-Base interactions energy: -360.509 where: short stacking energy: -131.302 Base-Backbone interact. energy: 1.208 local terms energy: -124.898384 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -454.666933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.666933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.958348 (E_RNA) where: Base-Base interactions energy: -332.402 where: short stacking energy: -125.456 Base-Backbone interact. energy: -1.010 local terms energy: -127.546201 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -607.106577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.106577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388478 (E_RNA) where: Base-Base interactions energy: -447.035 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.003 local terms energy: -160.350449 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -598.557845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.557845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.810156 (E_RNA) where: Base-Base interactions energy: -431.772 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.037 local terms energy: -167.001241 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -589.285885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.285885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.907966 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.240 local terms energy: -158.122229 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -51.204 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: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -563.639008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.639008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.827814 (E_RNA) where: Base-Base interactions energy: -415.538 where: short stacking energy: -150.524 Base-Backbone interact. energy: -0.262 local terms energy: -148.027778 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -584.139518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.139518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.668194 (E_RNA) where: Base-Base interactions energy: -432.493 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.241 local terms energy: -151.934581 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -575.097027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.097027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.300201 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.122 local terms energy: -149.793389 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -507.842182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.842182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.170823 (E_RNA) where: Base-Base interactions energy: -388.774 where: short stacking energy: -135.158 Base-Backbone interact. energy: 1.125 local terms energy: -122.521683 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -484.625806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.625806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.424631 (E_RNA) where: Base-Base interactions energy: -377.964 where: short stacking energy: -137.704 Base-Backbone interact. energy: -0.552 local terms energy: -113.647480 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -519.696944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.696944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.286468 (E_RNA) where: Base-Base interactions energy: -384.034 where: short stacking energy: -136.285 Base-Backbone interact. energy: -1.835 local terms energy: -135.417501 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -461.172524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.172524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.216384 (E_RNA) where: Base-Base interactions energy: -341.638 where: short stacking energy: -132.980 Base-Backbone interact. energy: -0.562 local terms energy: -135.015746 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 16.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -605.157351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.157351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.254780 (E_RNA) where: Base-Base interactions energy: -444.444 where: short stacking energy: -173.234 Base-Backbone interact. energy: -0.008 local terms energy: -160.802493 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -592.380414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.380414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.989233 (E_RNA) where: Base-Base interactions energy: -438.882 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.156 local terms energy: -153.950870 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -50.549 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: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -594.621855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.621855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.869735 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.021 local terms energy: -166.483284 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -545.865171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.742346 (E_RNA) where: Base-Base interactions energy: -403.993 where: short stacking energy: -153.887 Base-Backbone interact. energy: 1.222 local terms energy: -143.971832 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -581.031382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.031382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.073579 (E_RNA) where: Base-Base interactions energy: -421.508 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.009 local terms energy: -160.556582 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.116 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: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -567.544972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.544972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.780302 (E_RNA) where: Base-Base interactions energy: -415.772 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.002 local terms energy: -152.032734 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -518.092278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.092278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.323034 (E_RNA) where: Base-Base interactions energy: -385.622 where: short stacking energy: -139.748 Base-Backbone interact. energy: -0.594 local terms energy: -133.107133 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -37.008 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: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -480.408939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.408939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.904755 (E_RNA) where: Base-Base interactions energy: -360.169 where: short stacking energy: -136.914 Base-Backbone interact. energy: 0.224 local terms energy: -125.959814 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 5.496 (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: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -514.796721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.796721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.084596 (E_RNA) where: Base-Base interactions energy: -391.152 where: short stacking energy: -139.400 Base-Backbone interact. energy: -0.948 local terms energy: -122.984691 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -475.677478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.677478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.903611 (E_RNA) where: Base-Base interactions energy: -360.705 where: short stacking energy: -131.557 Base-Backbone interact. energy: -0.927 local terms energy: -119.272040 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -608.139228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.139228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.559137 (E_RNA) where: Base-Base interactions energy: -442.585 where: short stacking energy: -173.288 Base-Backbone interact. energy: -0.579 local terms energy: -165.513006 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -593.962790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.962790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.400322 (E_RNA) where: Base-Base interactions energy: -441.826 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.001 local terms energy: -153.133079 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -590.562138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.562138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.581805 (E_RNA) where: Base-Base interactions energy: -440.809 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.003 local terms energy: -153.029854 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -584.669129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.669129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.127478 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.013 local terms energy: -153.212660 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -547.713123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.713123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.129366 (E_RNA) where: Base-Base interactions energy: -409.222 where: short stacking energy: -149.119 Base-Backbone interact. energy: -0.325 local terms energy: -138.582145 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -42.242 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: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -511.485487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.485487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.089734 (E_RNA) where: Base-Base interactions energy: -381.815 where: short stacking energy: -142.696 Base-Backbone interact. energy: 0.848 local terms energy: -134.122568 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -38.942 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: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -575.458349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.458349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.663543 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.001 local terms energy: -148.966103 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -529.832150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.832150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.137105 (E_RNA) where: Base-Base interactions energy: -392.210 where: short stacking energy: -149.266 Base-Backbone interact. energy: 0.715 local terms energy: -140.641774 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -466.216232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.216232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.966726 (E_RNA) where: Base-Base interactions energy: -346.973 where: short stacking energy: -119.767 Base-Backbone interact. energy: 2.274 local terms energy: -124.267394 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -30.888 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: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -475.952173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.952173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.102023 (E_RNA) where: Base-Base interactions energy: -356.751 where: short stacking energy: -130.096 Base-Backbone interact. energy: -0.923 local terms energy: -120.428921 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -40.930 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: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -601.950907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.950907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.103143 (E_RNA) where: Base-Base interactions energy: -440.367 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.002 local terms energy: -162.203164 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -596.157155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.157155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.323667 (E_RNA) where: Base-Base interactions energy: -442.008 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.003 local terms energy: -154.377752 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -592.620973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.620973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.933827 (E_RNA) where: Base-Base interactions energy: -423.937 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.002 local terms energy: -168.995468 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -576.543460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.543460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.685493 (E_RNA) where: Base-Base interactions energy: -433.686 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.006 local terms energy: -146.566407 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -530.681909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.681909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.370421 (E_RNA) where: Base-Base interactions energy: -396.708 where: short stacking energy: -149.386 Base-Backbone interact. energy: -0.849 local terms energy: -133.813546 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -39.106 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: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -528.560063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.560063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.902112 (E_RNA) where: Base-Base interactions energy: -398.033 where: short stacking energy: -146.620 Base-Backbone interact. energy: 1.253 local terms energy: -132.121451 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -526.475677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.475677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.856819 (E_RNA) where: Base-Base interactions energy: -384.380 where: short stacking energy: -138.294 Base-Backbone interact. energy: -2.178 local terms energy: -141.298950 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -39.871 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: 242 Temperature: 1.250000 Total energy: -555.047377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.047377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.407354 (E_RNA) where: Base-Base interactions energy: -417.277 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.132 local terms energy: -137.997742 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -479.639036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.639036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.162685 (E_RNA) where: Base-Base interactions energy: -354.930 where: short stacking energy: -134.412 Base-Backbone interact. energy: -1.130 local terms energy: -130.102597 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -451.514920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.514920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.791900 (E_RNA) where: Base-Base interactions energy: -346.053 where: short stacking energy: -125.161 Base-Backbone interact. energy: 1.003 local terms energy: -110.742370 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -32.862 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: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -606.729392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.729392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.955902 (E_RNA) where: Base-Base interactions energy: -438.201 where: short stacking energy: -172.302 Base-Backbone interact. energy: -0.002 local terms energy: -169.124093 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -609.068852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.068852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.156676 (E_RNA) where: Base-Base interactions energy: -438.211 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.002 local terms energy: -170.943426 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -51.569 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: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -589.934898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.934898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.111942 (E_RNA) where: Base-Base interactions energy: -427.562 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.041 local terms energy: -162.508172 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -592.175786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.175786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.567390 (E_RNA) where: Base-Base interactions energy: -440.504 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.520 local terms energy: -153.319920 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -532.848119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.848119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.642528 (E_RNA) where: Base-Base interactions energy: -398.764 where: short stacking energy: -145.951 Base-Backbone interact. energy: 0.249 local terms energy: -138.126984 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -35.640 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: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -527.952898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.952898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.097679 (E_RNA) where: Base-Base interactions energy: -397.482 where: short stacking energy: -146.132 Base-Backbone interact. energy: -1.385 local terms energy: -132.230440 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -525.278977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.278977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.606087 (E_RNA) where: Base-Base interactions energy: -394.013 where: short stacking energy: -141.052 Base-Backbone interact. energy: 1.433 local terms energy: -133.025197 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -484.792475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.792475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.274692 (E_RNA) where: Base-Base interactions energy: -355.904 where: short stacking energy: -139.306 Base-Backbone interact. energy: -0.606 local terms energy: -133.764592 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -546.360489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.360489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.044942 (E_RNA) where: Base-Base interactions energy: -419.921 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.590 local terms energy: -128.101580 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -454.977085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.977085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.615882 (E_RNA) where: Base-Base interactions energy: -341.827 where: short stacking energy: -130.804 Base-Backbone interact. energy: 4.094 local terms energy: -122.883056 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -612.247703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.247703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.726552 (E_RNA) where: Base-Base interactions energy: -441.769 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.001 local terms energy: -170.962021 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -598.114754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.114754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.267481 (E_RNA) where: Base-Base interactions energy: -439.236 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.001 local terms energy: -159.030403 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -588.227332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.227332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.496331 (E_RNA) where: Base-Base interactions energy: -429.397 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.122 local terms energy: -158.977389 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -581.543408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.543408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.398200 (E_RNA) where: Base-Base interactions energy: -427.234 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.165 local terms energy: -155.407551 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -544.708766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.708766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.750663 (E_RNA) where: Base-Base interactions energy: -397.957 where: short stacking energy: -150.610 Base-Backbone interact. energy: 4.068 local terms energy: -151.861138 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -41.531 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: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -517.705483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.705483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.084220 (E_RNA) where: Base-Base interactions energy: -389.746 where: short stacking energy: -144.610 Base-Backbone interact. energy: -0.913 local terms energy: -129.424799 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -39.744 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: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -518.048897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.048897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.987961 (E_RNA) where: Base-Base interactions energy: -383.487 where: short stacking energy: -143.906 Base-Backbone interact. energy: -0.181 local terms energy: -135.320124 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -488.529743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.529743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.335673 (E_RNA) where: Base-Base interactions energy: -362.575 where: short stacking energy: -138.139 Base-Backbone interact. energy: 1.509 local terms energy: -132.270595 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -551.557757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.557757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.902407 (E_RNA) where: Base-Base interactions energy: -403.693 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.124 local terms energy: -150.648301 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.563 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -441.070040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.070040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.630704 (E_RNA) where: Base-Base interactions energy: -334.922 where: short stacking energy: -121.068 Base-Backbone interact. energy: 0.855 local terms energy: -110.563615 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -28.659 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: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -610.714871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.714871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.839705 (E_RNA) where: Base-Base interactions energy: -441.677 where: short stacking energy: -172.234 Base-Backbone interact. energy: -0.002 local terms energy: -169.160137 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -599.279930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.279930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.858747 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.001 local terms energy: -173.985090 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -603.624409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.624409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.955048 (E_RNA) where: Base-Base interactions energy: -445.495 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.043 local terms energy: -158.417056 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -549.525330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.525330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.134956 (E_RNA) where: Base-Base interactions energy: -404.462 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.331 local terms energy: -146.342205 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -40.507 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: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -570.154186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.154186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.064271 (E_RNA) where: Base-Base interactions energy: -410.578 where: short stacking energy: -158.262 Base-Backbone interact. energy: 0.046 local terms energy: -160.531550 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -508.891230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.891230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.251433 (E_RNA) where: Base-Base interactions energy: -382.275 where: short stacking energy: -141.753 Base-Backbone interact. energy: 1.423 local terms energy: -130.399144 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -36.712 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: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -516.536926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.536926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.391403 (E_RNA) where: Base-Base interactions energy: -373.791 where: short stacking energy: -136.909 Base-Backbone interact. energy: -0.983 local terms energy: -144.617547 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -557.290429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.290429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.532048 (E_RNA) where: Base-Base interactions energy: -414.480 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.001 local terms energy: -143.050618 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -482.680849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.680849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.373711 (E_RNA) where: Base-Base interactions energy: -368.436 where: short stacking energy: -140.930 Base-Backbone interact. energy: -0.185 local terms energy: -121.753549 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 7.693 (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: 245 Temperature: 1.350000 Total energy: -435.223231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.223231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.071444 (E_RNA) where: Base-Base interactions energy: -325.991 where: short stacking energy: -115.862 Base-Backbone interact. energy: 2.993 local terms energy: -121.073597 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 8.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -602.529546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.529546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.714229 (E_RNA) where: Base-Base interactions energy: -441.236 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.001 local terms energy: -161.939146 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -52.732 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -610.693673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.693673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.850485 (E_RNA) where: Base-Base interactions energy: -440.331 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.041 local terms energy: -170.478477 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -595.693543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.188173 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.001 local terms energy: -161.699670 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -535.483059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.483059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.201552 (E_RNA) where: Base-Base interactions energy: -398.420 where: short stacking energy: -145.907 Base-Backbone interact. energy: -0.797 local terms energy: -138.984652 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 2.718 (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: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -578.015110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.015110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.683997 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.045 local terms energy: -148.691968 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -513.373033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.373033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.788524 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -144.480 Base-Backbone interact. energy: 4.995 local terms energy: -128.736884 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -560.270928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.270928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.935255 (E_RNA) where: Base-Base interactions energy: -409.583 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.001 local terms energy: -151.350691 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.459 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: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -516.110488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.110488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.506929 (E_RNA) where: Base-Base interactions energy: -374.651 where: short stacking energy: -137.307 Base-Backbone interact. energy: 2.434 local terms energy: -145.289567 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -37.006 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: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -454.628094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.628094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.836087 (E_RNA) where: Base-Base interactions energy: -340.355 where: short stacking energy: -124.707 Base-Backbone interact. energy: -1.250 local terms energy: -121.249205 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -461.211013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.211013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.466946 (E_RNA) where: Base-Base interactions energy: -343.416 where: short stacking energy: -128.418 Base-Backbone interact. energy: -0.972 local terms energy: -126.078970 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 9.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -610.788422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.788422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.038758 (E_RNA) where: Base-Base interactions energy: -447.075 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.123 local terms energy: -163.840852 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -607.401808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.401808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.746311 (E_RNA) where: Base-Base interactions energy: -442.883 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.001 local terms energy: -164.861529 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -602.979647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.979647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.161357 (E_RNA) where: Base-Base interactions energy: -441.005 where: short stacking energy: -176.892 Base-Backbone interact. energy: -0.000 local terms energy: -162.156109 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -580.800172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.800172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.849987 (E_RNA) where: Base-Base interactions energy: -436.832 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.022 local terms energy: -143.995411 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -526.530235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.530235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.338853 (E_RNA) where: Base-Base interactions energy: -392.514 where: short stacking energy: -143.537 Base-Backbone interact. energy: 0.721 local terms energy: -136.546299 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -561.199760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.199760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.302087 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.232 local terms energy: -143.888624 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -48.952 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: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -532.187009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.187009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.841459 (E_RNA) where: Base-Base interactions energy: -389.294 where: short stacking energy: -148.416 Base-Backbone interact. energy: 3.840 local terms energy: -147.388309 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -460.199342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.199342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.184792 (E_RNA) where: Base-Base interactions energy: -354.033 where: short stacking energy: -124.763 Base-Backbone interact. energy: -0.222 local terms energy: -110.929667 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 4.985 (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: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -490.285945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.285945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.954468 (E_RNA) where: Base-Base interactions energy: -381.288 where: short stacking energy: -137.620 Base-Backbone interact. energy: 0.365 local terms energy: -115.030756 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -466.580003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.580003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.149154 (E_RNA) where: Base-Base interactions energy: -351.327 where: short stacking energy: -119.828 Base-Backbone interact. energy: -0.295 local terms energy: -119.526597 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -618.037234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.037234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.289827 (E_RNA) where: Base-Base interactions energy: -442.418 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.156 local terms energy: -175.715517 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -601.049367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.049367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.697120 (E_RNA) where: Base-Base interactions energy: -445.930 where: short stacking energy: -175.941 Base-Backbone interact. energy: -0.001 local terms energy: -155.766456 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -50.594 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: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -586.428129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.428129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.907172 (E_RNA) where: Base-Base interactions energy: -438.517 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.282 local terms energy: -148.193624 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -588.296146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.296146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.626722 (E_RNA) where: Base-Base interactions energy: -438.613 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.002 local terms energy: -150.011247 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -51.099 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: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -566.213504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.213504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.556998 (E_RNA) where: Base-Base interactions energy: -423.052 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.044 local terms energy: -143.776252 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -523.367868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.367868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.143105 (E_RNA) where: Base-Base interactions energy: -389.395 where: short stacking energy: -144.105 Base-Backbone interact. energy: 1.881 local terms energy: -137.629771 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -518.578509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.578509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.552023 (E_RNA) where: Base-Base interactions energy: -373.692 where: short stacking energy: -142.687 Base-Backbone interact. energy: -0.280 local terms energy: -145.580724 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -466.679261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.679261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.812852 (E_RNA) where: Base-Base interactions energy: -347.351 where: short stacking energy: -131.045 Base-Backbone interact. energy: 0.206 local terms energy: -123.667319 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -519.003194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.003194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.047488 (E_RNA) where: Base-Base interactions energy: -384.778 where: short stacking energy: -146.217 Base-Backbone interact. energy: -1.936 local terms energy: -133.333538 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -472.957586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.957586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.619700 (E_RNA) where: Base-Base interactions energy: -353.239 where: short stacking energy: -130.085 Base-Backbone interact. energy: -0.723 local terms energy: -125.657353 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 6.662 (S_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: 249 Temperature: 0.900000 Total energy: -607.297514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.297514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.439420 (E_RNA) where: Base-Base interactions energy: -439.805 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.004 local terms energy: -167.630765 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -597.517559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.517559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.906440 (E_RNA) where: Base-Base interactions energy: -435.190 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.001 local terms energy: -164.083001 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -583.819919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.819919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068251 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.004 local terms energy: -154.530815 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -595.846506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.846506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039826 (E_RNA) where: Base-Base interactions energy: -427.502 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.041 local terms energy: -168.496241 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -50.776 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: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -562.198217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.198217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.885840 (E_RNA) where: Base-Base interactions energy: -417.446 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.001 local terms energy: -145.438508 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -46.505 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: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -534.166496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.166496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.897067 (E_RNA) where: Base-Base interactions energy: -400.815 where: short stacking energy: -150.310 Base-Backbone interact. energy: 4.121 local terms energy: -139.203213 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -525.011215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.011215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.985885 (E_RNA) where: Base-Base interactions energy: -385.329 where: short stacking energy: -141.201 Base-Backbone interact. energy: -0.306 local terms energy: -141.351486 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -37.872 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: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -497.216375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.216375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.843717 (E_RNA) where: Base-Base interactions energy: -368.506 where: short stacking energy: -134.724 Base-Backbone interact. energy: 1.239 local terms energy: -131.576684 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -37.818 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: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -480.793600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.793600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.852852 (E_RNA) where: Base-Base interactions energy: -356.285 where: short stacking energy: -124.023 Base-Backbone interact. energy: -0.497 local terms energy: -128.071516 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -35.829 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: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -477.492541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.492541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.788614 (E_RNA) where: Base-Base interactions energy: -361.591 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.499 local terms energy: -121.698687 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -600.466535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.466535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.768212 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.001 local terms energy: -160.354658 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -602.414044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.414044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.947542 (E_RNA) where: Base-Base interactions energy: -442.649 where: short stacking energy: -170.246 Base-Backbone interact. energy: -0.002 local terms energy: -161.257631 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -584.485540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.485540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.747977 (E_RNA) where: Base-Base interactions energy: -435.859 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.008 local terms energy: -148.881536 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -593.919782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.919782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.011270 (E_RNA) where: Base-Base interactions energy: -429.902 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.001 local terms energy: -164.269819 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -554.644777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.644777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.017473 (E_RNA) where: Base-Base interactions energy: -413.896 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.035 local terms energy: -142.086032 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -527.841962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.841962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.652688 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -151.051 Base-Backbone interact. energy: 2.609 local terms energy: -144.203642 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -38.734 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: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -525.856641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.856641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.926683 (E_RNA) where: Base-Base interactions energy: -391.943 where: short stacking energy: -139.951 Base-Backbone interact. energy: -1.022 local terms energy: -133.961453 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -497.218696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.218696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.034875 (E_RNA) where: Base-Base interactions energy: -374.160 where: short stacking energy: -143.615 Base-Backbone interact. energy: -1.326 local terms energy: -124.693994 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -461.994401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.994401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.695396 (E_RNA) where: Base-Base interactions energy: -347.426 where: short stacking energy: -124.078 Base-Backbone interact. energy: -0.856 local terms energy: -117.413523 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -472.551677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.551677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.296756 (E_RNA) where: Base-Base interactions energy: -347.920 where: short stacking energy: -125.383 Base-Backbone interact. energy: 0.090 local terms energy: -128.466136 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -33.519 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: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -601.042570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.042570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.775245 (E_RNA) where: Base-Base interactions energy: -451.480 where: short stacking energy: -179.430 Base-Backbone interact. energy: -0.124 local terms energy: -150.170647 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -49.339 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: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -608.678335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.678335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.867094 (E_RNA) where: Base-Base interactions energy: -445.670 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.003 local terms energy: -163.193784 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -595.185200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.185200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.582229 (E_RNA) where: Base-Base interactions energy: -436.360 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.011 local terms energy: -159.211617 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -568.190633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.190633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.121795 (E_RNA) where: Base-Base interactions energy: -419.959 where: short stacking energy: -160.830 Base-Backbone interact. energy: 1.014 local terms energy: -151.682058 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -580.148233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.148233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.706213 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.008 local terms energy: -157.046419 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -527.439674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.439674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.115117 (E_RNA) where: Base-Base interactions energy: -406.815 where: short stacking energy: -144.966 Base-Backbone interact. energy: 2.038 local terms energy: -123.338337 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -35.879 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: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -515.971011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.971011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.017481 (E_RNA) where: Base-Base interactions energy: -374.490 where: short stacking energy: -141.291 Base-Backbone interact. energy: 4.924 local terms energy: -148.450747 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -481.694090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.694090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.965760 (E_RNA) where: Base-Base interactions energy: -365.682 where: short stacking energy: -128.477 Base-Backbone interact. energy: -0.213 local terms energy: -119.070330 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -494.174667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.174667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.119633 (E_RNA) where: Base-Base interactions energy: -364.723 where: short stacking energy: -135.433 Base-Backbone interact. energy: -1.441 local terms energy: -129.955452 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -33.791 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: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -459.627639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.627639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.650139 (E_RNA) where: Base-Base interactions energy: -356.720 where: short stacking energy: -130.987 Base-Backbone interact. energy: -0.177 local terms energy: -107.753272 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 5.023 (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: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -606.160166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.160166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.740486 (E_RNA) where: Base-Base interactions energy: -448.305 where: short stacking energy: -175.281 Base-Backbone interact. energy: -0.001 local terms energy: -158.434164 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -606.940498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.940498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.263343 (E_RNA) where: Base-Base interactions energy: -441.239 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.000 local terms energy: -166.023629 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -51.177 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: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -595.028243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.028243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.114568 (E_RNA) where: Base-Base interactions energy: -434.643 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.741 local terms energy: -159.916609 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -585.135839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.135839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.397011 (E_RNA) where: Base-Base interactions energy: -430.732 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.003 local terms energy: -155.080578 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -580.008813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.008813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.151170 (E_RNA) where: Base-Base interactions energy: -429.508 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.001 local terms energy: -152.149095 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -528.195482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.195482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.103283 (E_RNA) where: Base-Base interactions energy: -396.904 where: short stacking energy: -148.798 Base-Backbone interact. energy: 0.029 local terms energy: -132.227584 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -474.497861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.497861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.644149 (E_RNA) where: Base-Base interactions energy: -371.224 where: short stacking energy: -126.358 Base-Backbone interact. energy: -1.190 local terms energy: -111.230529 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 9.146 (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: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -507.171721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.171721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.460716 (E_RNA) where: Base-Base interactions energy: -378.795 where: short stacking energy: -135.394 Base-Backbone interact. energy: 1.058 local terms energy: -131.723343 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -487.684268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.684268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.363053 (E_RNA) where: Base-Base interactions energy: -362.830 where: short stacking energy: -133.323 Base-Backbone interact. energy: 1.550 local terms energy: -128.082859 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -33.136 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: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -481.969729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.969729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.397255 (E_RNA) where: Base-Base interactions energy: -362.090 where: short stacking energy: -134.391 Base-Backbone interact. energy: 1.620 local terms energy: -128.927808 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -606.187138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.187138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.236343 (E_RNA) where: Base-Base interactions energy: -437.716 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.000 local terms energy: -168.520472 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -598.826689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.826689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.277222 (E_RNA) where: Base-Base interactions energy: -439.721 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.002 local terms energy: -159.554414 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -48.823 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: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -582.870012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.870012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.214742 (E_RNA) where: Base-Base interactions energy: -427.172 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.159 local terms energy: -156.159243 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -586.514740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.514740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.925382 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.575 local terms energy: -160.013798 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -584.463731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.463731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.581081 (E_RNA) where: Base-Base interactions energy: -423.428 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.001 local terms energy: -162.180838 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -542.925832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.925832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.211093 (E_RNA) where: Base-Base interactions energy: -393.993 where: short stacking energy: -156.688 Base-Backbone interact. energy: 0.151 local terms energy: -149.369078 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -44.642 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: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -495.242101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.242101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.864566 (E_RNA) where: Base-Base interactions energy: -372.606 where: short stacking energy: -129.158 Base-Backbone interact. energy: -0.723 local terms energy: -124.535164 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -31.894 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: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -507.800698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.800698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.370457 (E_RNA) where: Base-Base interactions energy: -375.081 where: short stacking energy: -140.377 Base-Backbone interact. energy: -0.097 local terms energy: -135.192626 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -495.553679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.553679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.758163 (E_RNA) where: Base-Base interactions energy: -378.808 where: short stacking energy: -134.387 Base-Backbone interact. energy: -0.207 local terms energy: -120.743153 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -490.228052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.228052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.984384 (E_RNA) where: Base-Base interactions energy: -378.995 where: short stacking energy: -137.376 Base-Backbone interact. energy: 3.993 local terms energy: -123.982650 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 8.756 (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: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -613.586380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.586380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.793180 (E_RNA) where: Base-Base interactions energy: -446.723 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.082 local terms energy: -167.229024 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -600.310325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.310325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.224704 (E_RNA) where: Base-Base interactions energy: -432.788 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.124 local terms energy: -168.312363 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -589.548222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.548222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.063359 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.002 local terms energy: -156.634087 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -576.070713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.070713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.619068 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -163.110 Base-Backbone interact. energy: -0.243 local terms energy: -154.970944 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -47.132 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: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -580.505496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.505496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.855377 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.001 local terms energy: -164.878680 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -538.384129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.384129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.061586 (E_RNA) where: Base-Base interactions energy: -407.317 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.675 local terms energy: -131.069719 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -516.523283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.523283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.516058 (E_RNA) where: Base-Base interactions energy: -392.018 where: short stacking energy: -140.258 Base-Backbone interact. energy: -0.516 local terms energy: -126.982281 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -36.552 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: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -471.701305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.701305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.021104 (E_RNA) where: Base-Base interactions energy: -361.154 where: short stacking energy: -133.326 Base-Backbone interact. energy: -0.622 local terms energy: -120.244655 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 10.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -496.379115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.379115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.089977 (E_RNA) where: Base-Base interactions energy: -369.072 where: short stacking energy: -133.105 Base-Backbone interact. energy: -1.242 local terms energy: -128.776444 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -467.858746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.858746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.674280 (E_RNA) where: Base-Base interactions energy: -359.677 where: short stacking energy: -121.507 Base-Backbone interact. energy: 3.142 local terms energy: -116.138710 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -612.199243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.199243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.529960 (E_RNA) where: Base-Base interactions energy: -439.527 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.018 local terms energy: -172.984747 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -593.223426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.223426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.744435 (E_RNA) where: Base-Base interactions energy: -435.111 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.006 local terms energy: -158.627608 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -51.148 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: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -594.153795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.153795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.537040 (E_RNA) where: Base-Base interactions energy: -433.641 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.006 local terms energy: -160.890156 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -586.217068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.217068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.126668 (E_RNA) where: Base-Base interactions energy: -423.619 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.001 local terms energy: -163.507446 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -571.824241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.878953 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.042 local terms energy: -146.475192 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -532.847111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.847111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.636489 (E_RNA) where: Base-Base interactions energy: -398.099 where: short stacking energy: -154.702 Base-Backbone interact. energy: 2.282 local terms energy: -138.819020 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -40.417 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: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -522.313393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.313393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.190967 (E_RNA) where: Base-Base interactions energy: -389.539 where: short stacking energy: -149.045 Base-Backbone interact. energy: 0.942 local terms energy: -134.593593 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -42.119 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: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -502.732104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.732104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.814438 (E_RNA) where: Base-Base interactions energy: -371.978 where: short stacking energy: -136.992 Base-Backbone interact. energy: -0.221 local terms energy: -132.614638 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -41.408 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: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -480.997824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.997824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.273199 (E_RNA) where: Base-Base interactions energy: -364.653 where: short stacking energy: -130.535 Base-Backbone interact. energy: -0.491 local terms energy: -121.128339 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -474.705844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.705844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.580871 (E_RNA) where: Base-Base interactions energy: -365.799 where: short stacking energy: -130.376 Base-Backbone interact. energy: 2.555 local terms energy: -115.337046 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -605.248440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.248440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.374475 (E_RNA) where: Base-Base interactions energy: -446.153 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.132 local terms energy: -159.089714 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -596.117751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.117751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.294786 (E_RNA) where: Base-Base interactions energy: -433.809 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.000 local terms energy: -162.485606 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -595.441253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.441253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.562605 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.000 local terms energy: -167.104879 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -591.388018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.388018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.012475 (E_RNA) where: Base-Base interactions energy: -436.016 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.001 local terms energy: -155.996198 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -576.866790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.866790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.456130 (E_RNA) where: Base-Base interactions energy: -418.835 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.211 local terms energy: -158.410033 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -50.738 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: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -521.968873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.968873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.746661 (E_RNA) where: Base-Base interactions energy: -384.524 where: short stacking energy: -136.489 Base-Backbone interact. energy: 0.496 local terms energy: -138.718422 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -528.859678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.859678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.919144 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -153.892 Base-Backbone interact. energy: 0.058 local terms energy: -134.326272 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -503.147051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.147051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.600325 (E_RNA) where: Base-Base interactions energy: -374.164 where: short stacking energy: -131.444 Base-Backbone interact. energy: -0.332 local terms energy: -132.408048 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -481.408873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.408873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.003394 (E_RNA) where: Base-Base interactions energy: -363.343 where: short stacking energy: -126.863 Base-Backbone interact. energy: 0.281 local terms energy: -122.941746 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 4.595 (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: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -449.024770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.024770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.765154 (E_RNA) where: Base-Base interactions energy: -338.279 where: short stacking energy: -115.252 Base-Backbone interact. energy: 3.183 local terms energy: -120.669018 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 6.740 (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: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -600.466125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.466125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.574989 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.002 local terms energy: -161.496268 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -607.458505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.458505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.658877 (E_RNA) where: Base-Base interactions energy: -446.463 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.163 local terms energy: -161.033297 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -598.148163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.148163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.811991 (E_RNA) where: Base-Base interactions energy: -434.581 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.004 local terms energy: -164.226925 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -585.898484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.898484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.086828 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.002 local terms energy: -158.670107 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -586.572718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.572718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.713733 (E_RNA) where: Base-Base interactions energy: -437.418 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.297 local terms energy: -148.998775 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -533.519891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.519891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.180475 (E_RNA) where: Base-Base interactions energy: -392.880 where: short stacking energy: -140.717 Base-Backbone interact. energy: -0.318 local terms energy: -141.982987 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -510.135192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.135192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.591338 (E_RNA) where: Base-Base interactions energy: -377.348 where: short stacking energy: -135.876 Base-Backbone interact. energy: 2.277 local terms energy: -135.520136 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -505.297977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.297977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.043555 (E_RNA) where: Base-Base interactions energy: -374.926 where: short stacking energy: -132.210 Base-Backbone interact. energy: 1.507 local terms energy: -132.624268 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -36.754 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: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -490.751726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.751726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.277820 (E_RNA) where: Base-Base interactions energy: -355.861 where: short stacking energy: -123.906 Base-Backbone interact. energy: -0.059 local terms energy: -139.245373 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -449.865543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.865543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.126824 (E_RNA) where: Base-Base interactions energy: -325.553 where: short stacking energy: -115.080 Base-Backbone interact. energy: -0.147 local terms energy: -127.426669 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -35.413 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: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -606.471458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.471458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.779706 (E_RNA) where: Base-Base interactions energy: -434.878 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.012 local terms energy: -171.890406 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -594.954144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.954144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.614264 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -169.818 Base-Backbone interact. energy: -0.250 local terms energy: -160.327375 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -604.431397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.431397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.900000 (E_RNA) where: Base-Base interactions energy: -440.349 where: short stacking energy: -175.553 Base-Backbone interact. energy: -0.005 local terms energy: -164.546146 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.622 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: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -582.276741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.276741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.702568 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.002 local terms energy: -152.754223 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -572.283340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.283340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.121783 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -170.185 Base-Backbone interact. energy: -0.000 local terms energy: -147.970796 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -48.809 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: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -529.475228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.475228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.088017 (E_RNA) where: Base-Base interactions energy: -386.227 where: short stacking energy: -142.284 Base-Backbone interact. energy: -0.156 local terms energy: -144.704836 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -37.789 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: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -502.727216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.727216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.064091 (E_RNA) where: Base-Base interactions energy: -362.990 where: short stacking energy: -138.772 Base-Backbone interact. energy: -0.834 local terms energy: -142.240369 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -39.492 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: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -506.387053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.387053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.691371 (E_RNA) where: Base-Base interactions energy: -374.075 where: short stacking energy: -134.411 Base-Backbone interact. energy: -0.922 local terms energy: -132.694252 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -494.535316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.535316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.200255 (E_RNA) where: Base-Base interactions energy: -377.972 where: short stacking energy: -131.540 Base-Backbone interact. energy: 10.821 local terms energy: -130.353394 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -454.775305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.775305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.142462 (E_RNA) where: Base-Base interactions energy: -351.214 where: short stacking energy: -133.298 Base-Backbone interact. energy: -0.149 local terms energy: -112.778784 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -604.215243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.215243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.506046 (E_RNA) where: Base-Base interactions energy: -443.205 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.044 local terms energy: -161.257257 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -604.416377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.416377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.599952 (E_RNA) where: Base-Base interactions energy: -438.964 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.166 local terms energy: -165.470661 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.252 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: 259 Temperature: 1.000000 Total energy: -604.174834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.174834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.332661 (E_RNA) where: Base-Base interactions energy: -439.125 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.414 local terms energy: -166.008156 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -586.974130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.974130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.294964 (E_RNA) where: Base-Base interactions energy: -436.744 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.042 local terms energy: -150.509826 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -583.292315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.292315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.870436 (E_RNA) where: Base-Base interactions energy: -425.614 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.000 local terms energy: -158.256275 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -529.371822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.371822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.939251 (E_RNA) where: Base-Base interactions energy: -413.320 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.346 local terms energy: -116.273286 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -36.989 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: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -516.280066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.280066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.058786 (E_RNA) where: Base-Base interactions energy: -387.787 where: short stacking energy: -141.427 Base-Backbone interact. energy: -0.349 local terms energy: -128.922658 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -38.413 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: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -490.698835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.698835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.712675 (E_RNA) where: Base-Base interactions energy: -370.592 where: short stacking energy: -134.399 Base-Backbone interact. energy: -0.919 local terms energy: -121.202225 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -475.161834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.161834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.619634 (E_RNA) where: Base-Base interactions energy: -362.405 where: short stacking energy: -132.228 Base-Backbone interact. energy: 1.695 local terms energy: -119.909103 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -447.901836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.901836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.264243 (E_RNA) where: Base-Base interactions energy: -343.754 where: short stacking energy: -133.468 Base-Backbone interact. energy: 0.269 local terms energy: -110.778965 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -34.194 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: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -610.367336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.367336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.564906 (E_RNA) where: Base-Base interactions energy: -445.546 where: short stacking energy: -175.173 Base-Backbone interact. energy: -0.041 local terms energy: -164.978020 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -603.366391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.366391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.711417 (E_RNA) where: Base-Base interactions energy: -440.192 where: short stacking energy: -175.029 Base-Backbone interact. energy: -0.023 local terms energy: -163.583377 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -587.211916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.211916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.473902 (E_RNA) where: Base-Base interactions energy: -443.647 where: short stacking energy: -175.741 Base-Backbone interact. energy: -0.404 local terms energy: -143.455518 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -581.368900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.368900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.783181 (E_RNA) where: Base-Base interactions energy: -432.185 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.045 local terms energy: -149.553376 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -535.787370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.787370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.261170 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -148.934 Base-Backbone interact. energy: -2.079 local terms energy: -136.451514 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -566.941159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.941159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.159640 (E_RNA) where: Base-Base interactions energy: -417.384 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.006 local terms energy: -149.769618 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -48.396 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: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -508.133716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.133716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.212931 (E_RNA) where: Base-Base interactions energy: -377.127 where: short stacking energy: -131.797 Base-Backbone interact. energy: 0.903 local terms energy: -135.988716 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -34.497 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: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -494.579287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.579287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.966326 (E_RNA) where: Base-Base interactions energy: -368.179 where: short stacking energy: -141.018 Base-Backbone interact. energy: -0.448 local terms energy: -128.338529 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -481.546932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.546932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.030725 (E_RNA) where: Base-Base interactions energy: -361.813 where: short stacking energy: -136.558 Base-Backbone interact. energy: -0.222 local terms energy: -123.995848 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -455.395529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.395529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.150142 (E_RNA) where: Base-Base interactions energy: -356.141 where: short stacking energy: -127.387 Base-Backbone interact. energy: -0.302 local terms energy: -103.706531 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -610.351919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.351919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.617843 (E_RNA) where: Base-Base interactions energy: -445.757 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.454 local terms energy: -165.007837 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -614.057889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.057889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.283045 (E_RNA) where: Base-Base interactions energy: -448.849 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.006 local terms energy: -166.137329 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -589.649689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.649689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.105067 (E_RNA) where: Base-Base interactions energy: -424.759 where: short stacking energy: -166.503 Base-Backbone interact. energy: 0.382 local terms energy: -165.727282 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -587.227614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.227614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.584323 (E_RNA) where: Base-Base interactions energy: -437.299 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.002 local terms energy: -150.282848 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -524.758658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.758658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.411297 (E_RNA) where: Base-Base interactions energy: -383.659 where: short stacking energy: -136.157 Base-Backbone interact. energy: 2.176 local terms energy: -146.928538 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -38.357 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: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -567.027782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.027782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.472837 (E_RNA) where: Base-Base interactions energy: -415.218 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.001 local terms energy: -152.254301 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -519.591571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.591571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.510798 (E_RNA) where: Base-Base interactions energy: -386.878 where: short stacking energy: -144.380 Base-Backbone interact. energy: 0.302 local terms energy: -134.934828 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -512.485466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.485466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.399534 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -134.830 Base-Backbone interact. energy: 1.439 local terms energy: -134.081188 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -486.425807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.425807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.926359 (E_RNA) where: Base-Base interactions energy: -361.544 where: short stacking energy: -130.613 Base-Backbone interact. energy: 0.555 local terms energy: -127.936550 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -37.810 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: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -471.416767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.416767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.486292 (E_RNA) where: Base-Base interactions energy: -349.080 where: short stacking energy: -127.625 Base-Backbone interact. energy: -0.124 local terms energy: -129.281972 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -610.884482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.884482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.056692 (E_RNA) where: Base-Base interactions energy: -446.281 where: short stacking energy: -174.853 Base-Backbone interact. energy: -0.636 local terms energy: -164.647711 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -604.614295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.614295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.857917 (E_RNA) where: Base-Base interactions energy: -438.708 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.001 local terms energy: -166.213440 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -589.128059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.128059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.572451 (E_RNA) where: Base-Base interactions energy: -432.351 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.001 local terms energy: -157.219525 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -52.216 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: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -583.827769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.827769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.052572 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.044 local terms energy: -154.289299 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -563.637684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.637684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.062863 (E_RNA) where: Base-Base interactions energy: -413.875 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.445 local terms energy: -149.742585 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.964 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: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -515.679389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.679389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.633053 (E_RNA) where: Base-Base interactions energy: -364.189 where: short stacking energy: -137.006 Base-Backbone interact. energy: 0.369 local terms energy: -153.813318 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -37.742 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: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -502.051024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.051024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.811685 (E_RNA) where: Base-Base interactions energy: -379.951 where: short stacking energy: -148.089 Base-Backbone interact. energy: 1.106 local terms energy: -124.966765 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 1.761 (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: 262 Temperature: 1.250000 Total energy: -502.118959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.118959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.474817 (E_RNA) where: Base-Base interactions energy: -382.277 where: short stacking energy: -140.289 Base-Backbone interact. energy: 3.413 local terms energy: -127.610396 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 4.356 (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: 262 Temperature: 1.300000 Total energy: -480.046905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.046905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.510638 (E_RNA) where: Base-Base interactions energy: -364.377 where: short stacking energy: -133.673 Base-Backbone interact. energy: 1.236 local terms energy: -119.370232 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -35.966 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: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -477.673005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.673005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.411820 (E_RNA) where: Base-Base interactions energy: -352.382 where: short stacking energy: -129.310 Base-Backbone interact. energy: 0.879 local terms energy: -126.908463 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -39.943 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: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -611.155202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.155202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.382073 (E_RNA) where: Base-Base interactions energy: -442.584 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.001 local terms energy: -168.877243 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -603.565261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.565261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.864931 (E_RNA) where: Base-Base interactions energy: -441.737 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.360 local terms energy: -161.768372 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -598.432188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.432188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.639848 (E_RNA) where: Base-Base interactions energy: -433.004 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.007 local terms energy: -165.628123 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -52.751 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -572.561967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.561967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.879286 (E_RNA) where: Base-Base interactions energy: -413.593 where: short stacking energy: -155.369 Base-Backbone interact. energy: 0.310 local terms energy: -159.821482 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -572.262625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.262625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.666543 (E_RNA) where: Base-Base interactions energy: -423.065 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.035 local terms energy: -149.567118 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -525.971730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.971730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.295745 (E_RNA) where: Base-Base interactions energy: -387.384 where: short stacking energy: -141.041 Base-Backbone interact. energy: -0.698 local terms energy: -139.213916 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -508.548352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.548352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.588317 (E_RNA) where: Base-Base interactions energy: -376.081 where: short stacking energy: -136.333 Base-Backbone interact. energy: -0.093 local terms energy: -133.414230 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -495.030118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.030118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.876348 (E_RNA) where: Base-Base interactions energy: -362.620 where: short stacking energy: -130.771 Base-Backbone interact. energy: -0.598 local terms energy: -133.658205 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -36.979 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: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -488.869219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.869219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.548372 (E_RNA) where: Base-Base interactions energy: -368.607 where: short stacking energy: -139.924 Base-Backbone interact. energy: 1.731 local terms energy: -127.672151 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -475.967705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.967705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.965272 (E_RNA) where: Base-Base interactions energy: -359.455 where: short stacking energy: -128.540 Base-Backbone interact. energy: -0.638 local terms energy: -117.871952 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -606.711962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.711962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.839398 (E_RNA) where: Base-Base interactions energy: -441.218 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.001 local terms energy: -165.620978 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -602.610317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.610317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.751379 (E_RNA) where: Base-Base interactions energy: -442.426 where: short stacking energy: -172.710 Base-Backbone interact. energy: -1.131 local terms energy: -159.698725 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -600.092320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.092320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.373021 (E_RNA) where: Base-Base interactions energy: -444.882 where: short stacking energy: -175.987 Base-Backbone interact. energy: -0.239 local terms energy: -155.252571 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -571.263656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.263656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.889460 (E_RNA) where: Base-Base interactions energy: -417.781 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.018 local terms energy: -155.251121 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -579.203984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.203984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.511137 (E_RNA) where: Base-Base interactions energy: -427.122 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.018 local terms energy: -152.576361 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -517.479968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.479968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.724023 (E_RNA) where: Base-Base interactions energy: -394.258 where: short stacking energy: -139.792 Base-Backbone interact. energy: 0.068 local terms energy: -124.533465 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -35.900 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: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -493.377912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.377912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.728265 (E_RNA) where: Base-Base interactions energy: -374.480 where: short stacking energy: -140.943 Base-Backbone interact. energy: 1.482 local terms energy: -127.730666 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -506.833538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.833538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.917227 (E_RNA) where: Base-Base interactions energy: -373.919 where: short stacking energy: -139.520 Base-Backbone interact. energy: -0.031 local terms energy: -134.967700 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -497.948800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.948800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.575878 (E_RNA) where: Base-Base interactions energy: -381.529 where: short stacking energy: -129.682 Base-Backbone interact. energy: 3.617 local terms energy: -120.663553 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -474.516156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.516156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.487475 (E_RNA) where: Base-Base interactions energy: -353.664 where: short stacking energy: -130.710 Base-Backbone interact. energy: 1.141 local terms energy: -124.964861 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -600.094749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.094749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.568505 (E_RNA) where: Base-Base interactions energy: -438.087 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.003 local terms energy: -162.478617 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -602.281905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.281905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.499024 (E_RNA) where: Base-Base interactions energy: -437.874 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.280 local terms energy: -166.249864 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -597.033794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.033794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.509725 (E_RNA) where: Base-Base interactions energy: -440.728 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.126 local terms energy: -156.656024 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.160 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: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -578.423111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.423111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.036507 (E_RNA) where: Base-Base interactions energy: -439.682 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.001 local terms energy: -139.985042 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -571.261548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.261548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.800185 (E_RNA) where: Base-Base interactions energy: -425.415 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.431 local terms energy: -145.953684 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -47.500 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: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -513.058842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.058842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.914755 (E_RNA) where: Base-Base interactions energy: -385.165 where: short stacking energy: -138.178 Base-Backbone interact. energy: -0.000 local terms energy: -129.749638 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -494.802451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.802451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.140026 (E_RNA) where: Base-Base interactions energy: -382.332 where: short stacking energy: -135.382 Base-Backbone interact. energy: -0.463 local terms energy: -115.344956 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -29.017 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: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -498.448336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.448336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.484688 (E_RNA) where: Base-Base interactions energy: -364.923 where: short stacking energy: -132.351 Base-Backbone interact. energy: 0.322 local terms energy: -134.883302 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -38.642 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: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -499.741320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.741320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.044757 (E_RNA) where: Base-Base interactions energy: -369.533 where: short stacking energy: -139.557 Base-Backbone interact. energy: -0.068 local terms energy: -134.444302 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -466.921761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.921761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.226572 (E_RNA) where: Base-Base interactions energy: -356.084 where: short stacking energy: -135.048 Base-Backbone interact. energy: 1.541 local terms energy: -114.683719 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -602.348945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.348945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.762117 (E_RNA) where: Base-Base interactions energy: -436.118 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.006 local terms energy: -166.637954 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -604.525297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.525297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.664607 (E_RNA) where: Base-Base interactions energy: -446.639 where: short stacking energy: -174.882 Base-Backbone interact. energy: -0.000 local terms energy: -158.025397 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -583.996599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.996599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.214751 (E_RNA) where: Base-Base interactions energy: -431.989 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.751 local terms energy: -151.474899 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -595.295336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.295336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.683851 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.000 local terms energy: -161.963898 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -570.272280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.272280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.996514 (E_RNA) where: Base-Base interactions energy: -417.955 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.280 local terms energy: -152.761502 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -523.190195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.190195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.013878 (E_RNA) where: Base-Base interactions energy: -390.226 where: short stacking energy: -137.064 Base-Backbone interact. energy: 0.041 local terms energy: -133.829025 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -35.156 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: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -507.077860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.077860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.199420 (E_RNA) where: Base-Base interactions energy: -382.902 where: short stacking energy: -142.795 Base-Backbone interact. energy: 0.539 local terms energy: -127.836777 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -38.763 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: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -515.796871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.796871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.586728 (E_RNA) where: Base-Base interactions energy: -379.939 where: short stacking energy: -135.650 Base-Backbone interact. energy: 0.139 local terms energy: -136.787161 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -35.855 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: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -474.769634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.769634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.393483 (E_RNA) where: Base-Base interactions energy: -350.752 where: short stacking energy: -131.704 Base-Backbone interact. energy: 2.117 local terms energy: -128.758925 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -34.125 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: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -497.927508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.927508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.757386 (E_RNA) where: Base-Base interactions energy: -383.810 where: short stacking energy: -135.700 Base-Backbone interact. energy: 0.620 local terms energy: -116.567390 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -605.455457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.455457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.865014 (E_RNA) where: Base-Base interactions energy: -441.438 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.000 local terms energy: -164.755683 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -605.038947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.038947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.625619 (E_RNA) where: Base-Base interactions energy: -442.157 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.001 local terms energy: -163.467813 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -51.232 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: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -586.639369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.639369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.122786 (E_RNA) where: Base-Base interactions energy: -431.083 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.024 local terms energy: -156.015872 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -593.144410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.144410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.452738 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.122 local terms energy: -155.930908 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -563.109400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.109400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.072655 (E_RNA) where: Base-Base interactions energy: -409.648 where: short stacking energy: -154.110 Base-Backbone interact. energy: -0.220 local terms energy: -154.204955 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -528.955573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.955573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.113958 (E_RNA) where: Base-Base interactions energy: -396.035 where: short stacking energy: -147.808 Base-Backbone interact. energy: -1.194 local terms energy: -133.884933 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -515.426137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.426137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.231374 (E_RNA) where: Base-Base interactions energy: -383.968 where: short stacking energy: -135.874 Base-Backbone interact. energy: 1.395 local terms energy: -133.658211 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -37.500 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: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -517.657561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.657561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.747581 (E_RNA) where: Base-Base interactions energy: -384.968 where: short stacking energy: -137.643 Base-Backbone interact. energy: -0.458 local terms energy: -134.321566 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -38.170 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: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -474.287927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.287927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.330303 (E_RNA) where: Base-Base interactions energy: -352.081 where: short stacking energy: -129.588 Base-Backbone interact. energy: -0.112 local terms energy: -124.137500 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -491.583082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.583082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.963366 (E_RNA) where: Base-Base interactions energy: -365.523 where: short stacking energy: -139.060 Base-Backbone interact. energy: 1.831 local terms energy: -132.270931 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -614.146648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.146648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.457424 (E_RNA) where: Base-Base interactions energy: -446.088 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.002 local terms energy: -168.715447 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -606.977338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.977338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.119164 (E_RNA) where: Base-Base interactions energy: -438.763 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.632 local terms energy: -168.482458 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -584.846593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.846593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.604320 (E_RNA) where: Base-Base interactions energy: -435.464 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.010 local terms energy: -150.130107 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -49.763 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: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -588.356216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.356216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.616008 (E_RNA) where: Base-Base interactions energy: -431.700 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.042 local terms energy: -157.680700 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -582.381101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.381101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.520457 (E_RNA) where: Base-Base interactions energy: -430.431 where: short stacking energy: -165.830 Base-Backbone interact. energy: 0.172 local terms energy: -152.261431 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -521.195287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.195287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.787143 (E_RNA) where: Base-Base interactions energy: -384.323 where: short stacking energy: -145.071 Base-Backbone interact. energy: 0.964 local terms energy: -141.428432 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -37.954 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: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -520.033097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.033097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.851173 (E_RNA) where: Base-Base interactions energy: -404.842 where: short stacking energy: -147.297 Base-Backbone interact. energy: -0.306 local terms energy: -115.703475 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -36.461 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: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -485.232998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.232998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.183435 (E_RNA) where: Base-Base interactions energy: -360.531 where: short stacking energy: -127.878 Base-Backbone interact. energy: 1.227 local terms energy: -126.879372 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -499.095911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.095911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.372715 (E_RNA) where: Base-Base interactions energy: -375.342 where: short stacking energy: -138.884 Base-Backbone interact. energy: -0.633 local terms energy: -125.397847 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -38.823 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: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -441.290453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.290453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.384215 (E_RNA) where: Base-Base interactions energy: -326.445 where: short stacking energy: -117.493 Base-Backbone interact. energy: -0.115 local terms energy: -117.824878 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -27.565 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: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -610.408964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.408964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.740196 (E_RNA) where: Base-Base interactions energy: -442.544 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.001 local terms energy: -168.195234 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -610.971833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.971833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.221132 (E_RNA) where: Base-Base interactions energy: -447.711 where: short stacking energy: -174.572 Base-Backbone interact. energy: -0.041 local terms energy: -163.691828 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -588.594579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.594579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.812252 (E_RNA) where: Base-Base interactions energy: -428.590 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.000 local terms energy: -160.221764 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -592.444047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.444047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.059510 (E_RNA) where: Base-Base interactions energy: -437.839 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.412 local terms energy: -156.596800 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -573.085612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.085612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.542470 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.196 local terms energy: -149.508598 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -522.690650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.690650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.918975 (E_RNA) where: Base-Base interactions energy: -383.796 where: short stacking energy: -134.639 Base-Backbone interact. energy: -0.072 local terms energy: -140.051301 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -496.822757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.822757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.291746 (E_RNA) where: Base-Base interactions energy: -363.943 where: short stacking energy: -130.517 Base-Backbone interact. energy: -0.510 local terms energy: -134.839496 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -497.122105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.122105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.723678 (E_RNA) where: Base-Base interactions energy: -364.737 where: short stacking energy: -130.462 Base-Backbone interact. energy: 5.732 local terms energy: -139.718277 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -501.383112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.383112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.657775 (E_RNA) where: Base-Base interactions energy: -361.105 where: short stacking energy: -128.299 Base-Backbone interact. energy: -0.297 local terms energy: -144.256683 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -464.120446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.120446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.488250 (E_RNA) where: Base-Base interactions energy: -342.991 where: short stacking energy: -126.617 Base-Backbone interact. energy: -0.041 local terms energy: -122.456891 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -606.545725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.545725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.802542 (E_RNA) where: Base-Base interactions energy: -441.253 where: short stacking energy: -171.510 Base-Backbone interact. energy: -0.124 local terms energy: -165.425889 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -605.681244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.681244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.925791 (E_RNA) where: Base-Base interactions energy: -444.575 where: short stacking energy: -173.482 Base-Backbone interact. energy: -0.001 local terms energy: -161.366737 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -592.319750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.319750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.619111 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.005 local terms energy: -155.215704 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -579.337519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.337519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.799026 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.003 local terms energy: -150.861402 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -576.236940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.236940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.838204 (E_RNA) where: Base-Base interactions energy: -412.594 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.004 local terms energy: -165.035443 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -528.376571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.376571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.779053 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -147.415 Base-Backbone interact. energy: -0.489 local terms energy: -132.871747 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -498.828057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.828057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.885144 (E_RNA) where: Base-Base interactions energy: -372.976 where: short stacking energy: -140.682 Base-Backbone interact. energy: -0.032 local terms energy: -127.876904 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -502.097787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.097787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.099404 (E_RNA) where: Base-Base interactions energy: -372.574 where: short stacking energy: -134.211 Base-Backbone interact. energy: 1.821 local terms energy: -135.347122 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -39.190 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: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -476.330405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.330405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.115088 (E_RNA) where: Base-Base interactions energy: -356.517 where: short stacking energy: -125.550 Base-Backbone interact. energy: 2.654 local terms energy: -125.251523 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -499.031016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.031016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.276824 (E_RNA) where: Base-Base interactions energy: -371.329 where: short stacking energy: -137.023 Base-Backbone interact. energy: -0.983 local terms energy: -129.965221 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -38.331 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: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -605.934962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.934962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.175810 (E_RNA) where: Base-Base interactions energy: -440.089 where: short stacking energy: -173.895 Base-Backbone interact. energy: -0.006 local terms energy: -166.081169 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -599.426484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.426484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.734680 (E_RNA) where: Base-Base interactions energy: -441.786 where: short stacking energy: -171.615 Base-Backbone interact. energy: -0.005 local terms energy: -157.944374 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -589.140294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.140294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.342054 (E_RNA) where: Base-Base interactions energy: -441.649 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.003 local terms energy: -148.138178 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -577.155562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.155562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.295147 (E_RNA) where: Base-Base interactions energy: -425.816 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.240 local terms energy: -151.239077 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -46.839 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -576.683688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.683688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.136736 (E_RNA) where: Base-Base interactions energy: -422.479 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.731 local terms energy: -154.175399 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -524.537714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.537714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.030795 (E_RNA) where: Base-Base interactions energy: -381.996 where: short stacking energy: -140.068 Base-Backbone interact. energy: 1.219 local terms energy: -146.253580 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -38.386 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: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -511.540097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.540097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.217041 (E_RNA) where: Base-Base interactions energy: -379.674 where: short stacking energy: -140.679 Base-Backbone interact. energy: -0.493 local terms energy: -133.050215 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -493.779436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.779436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.215245 (E_RNA) where: Base-Base interactions energy: -376.487 where: short stacking energy: -137.419 Base-Backbone interact. energy: 2.561 local terms energy: -122.288419 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 2.436 (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: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -498.470654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.470654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.497945 (E_RNA) where: Base-Base interactions energy: -378.063 where: short stacking energy: -146.669 Base-Backbone interact. energy: 0.363 local terms energy: -123.797082 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -36.881 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: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -492.166037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.166037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.421362 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -141.123 Base-Backbone interact. energy: 1.506 local terms energy: -123.024952 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -606.482000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.482000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.590588 (E_RNA) where: Base-Base interactions energy: -438.429 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.010 local terms energy: -168.152237 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -611.966026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.966026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.135155 (E_RNA) where: Base-Base interactions energy: -445.779 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.000 local terms energy: -166.356143 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -581.292229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.292229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.256647 (E_RNA) where: Base-Base interactions energy: -429.540 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.048 local terms energy: -153.000119 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -580.787366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.787366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.185873 (E_RNA) where: Base-Base interactions energy: -433.885 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.001 local terms energy: -147.299683 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -574.515252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.515252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.024013 (E_RNA) where: Base-Base interactions energy: -428.810 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.073 local terms energy: -146.147769 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -508.996332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.996332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.699905 (E_RNA) where: Base-Base interactions energy: -370.861 where: short stacking energy: -137.455 Base-Backbone interact. energy: 1.945 local terms energy: -140.783623 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -503.156291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.156291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.743178 (E_RNA) where: Base-Base interactions energy: -378.721 where: short stacking energy: -136.616 Base-Backbone interact. energy: 1.911 local terms energy: -127.932825 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -37.582 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -485.912423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.912423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.352648 (E_RNA) where: Base-Base interactions energy: -360.265 where: short stacking energy: -132.663 Base-Backbone interact. energy: 0.139 local terms energy: -128.226025 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -33.982 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: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -502.246762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.246762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.940734 (E_RNA) where: Base-Base interactions energy: -375.313 where: short stacking energy: -134.916 Base-Backbone interact. energy: -0.035 local terms energy: -129.592129 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 2.694 (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: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -510.036580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.036580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.936102 (E_RNA) where: Base-Base interactions energy: -365.997 where: short stacking energy: -134.552 Base-Backbone interact. energy: 1.904 local terms energy: -147.842533 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -602.022382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.022382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.286347 (E_RNA) where: Base-Base interactions energy: -437.644 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.001 local terms energy: -164.641705 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -596.789402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.789402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.293954 (E_RNA) where: Base-Base interactions energy: -440.245 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.002 local terms energy: -157.047196 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -50.658 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: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -590.790444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.790444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.181781 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.000 local terms energy: -156.948262 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -578.648958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.648958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.150917 (E_RNA) where: Base-Base interactions energy: -434.885 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.003 local terms energy: -144.263024 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -46.942 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: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -575.616050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.616050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.713689 (E_RNA) where: Base-Base interactions energy: -422.993 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.005 local terms energy: -152.714858 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -509.279271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.279271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.340428 (E_RNA) where: Base-Base interactions energy: -376.214 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.543 local terms energy: -133.582695 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -36.594 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: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -515.926731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.926731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.756096 (E_RNA) where: Base-Base interactions energy: -378.556 where: short stacking energy: -139.202 Base-Backbone interact. energy: 2.193 local terms energy: -140.393548 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -505.687075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.687075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.117055 (E_RNA) where: Base-Base interactions energy: -386.110 where: short stacking energy: -141.193 Base-Backbone interact. energy: -1.007 local terms energy: -119.000297 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -38.206 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: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -464.729905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.729905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.791735 (E_RNA) where: Base-Base interactions energy: -347.444 where: short stacking energy: -128.108 Base-Backbone interact. energy: 1.037 local terms energy: -123.384589 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -489.693383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.693383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.890660 (E_RNA) where: Base-Base interactions energy: -372.391 where: short stacking energy: -136.644 Base-Backbone interact. energy: 0.263 local terms energy: -121.763031 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -605.417441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.417441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.691839 (E_RNA) where: Base-Base interactions energy: -447.410 where: short stacking energy: -174.078 Base-Backbone interact. energy: -0.002 local terms energy: -158.279675 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -602.937200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.937200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.320543 (E_RNA) where: Base-Base interactions energy: -437.937 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.001 local terms energy: -165.382255 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -585.981510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.981510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.637706 (E_RNA) where: Base-Base interactions energy: -430.616 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.247 local terms energy: -155.774325 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -47.929 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: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -591.773733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.773733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.761775 (E_RNA) where: Base-Base interactions energy: -437.314 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.001 local terms energy: -155.447010 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -47.159 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: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -566.259822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.259822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.881428 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.003 local terms energy: -141.044114 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -47.458 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: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -519.464488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.464488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.174825 (E_RNA) where: Base-Base interactions energy: -391.718 where: short stacking energy: -147.892 Base-Backbone interact. energy: 6.161 local terms energy: -136.618424 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -36.895 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: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -533.416843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.416843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.942074 (E_RNA) where: Base-Base interactions energy: -395.313 where: short stacking energy: -144.583 Base-Backbone interact. energy: -0.441 local terms energy: -138.188793 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -491.944476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.944476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.153615 (E_RNA) where: Base-Base interactions energy: -372.495 where: short stacking energy: -135.444 Base-Backbone interact. energy: 3.713 local terms energy: -126.371457 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -39.576 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: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -500.167215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.167215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.404731 (E_RNA) where: Base-Base interactions energy: -379.691 where: short stacking energy: -134.939 Base-Backbone interact. energy: 0.261 local terms energy: -123.768681 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -455.792403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.792403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.970020 (E_RNA) where: Base-Base interactions energy: -346.942 where: short stacking energy: -123.458 Base-Backbone interact. energy: -0.032 local terms energy: -113.995936 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 5.178 (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: 275 Temperature: 0.900000 Total energy: -608.630379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.630379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.775555 (E_RNA) where: Base-Base interactions energy: -449.768 where: short stacking energy: -174.805 Base-Backbone interact. energy: -0.001 local terms energy: -159.006343 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -598.135371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.135371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.894462 (E_RNA) where: Base-Base interactions energy: -445.410 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.124 local terms energy: -153.360412 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -50.054 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: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -600.771859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.771859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.046803 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.239 local terms energy: -158.925079 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.643 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: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -584.657894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.657894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.178033 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.281 local terms energy: -159.133151 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -578.270496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.270496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.442633 (E_RNA) where: Base-Base interactions energy: -427.766 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.128 local terms energy: -159.853181 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -522.090493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.090493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.548220 (E_RNA) where: Base-Base interactions energy: -384.447 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.705 local terms energy: -137.396514 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -509.825790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.825790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.581978 (E_RNA) where: Base-Base interactions energy: -385.893 where: short stacking energy: -138.243 Base-Backbone interact. energy: -0.207 local terms energy: -133.482177 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 9.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -485.138088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.138088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.274407 (E_RNA) where: Base-Base interactions energy: -358.107 where: short stacking energy: -132.729 Base-Backbone interact. energy: 3.741 local terms energy: -131.908343 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -38.708 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: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -500.177385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.177385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.557512 (E_RNA) where: Base-Base interactions energy: -362.647 where: short stacking energy: -136.612 Base-Backbone interact. energy: 0.455 local terms energy: -139.365756 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -38.446 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: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -456.741563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.741563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.199232 (E_RNA) where: Base-Base interactions energy: -352.853 where: short stacking energy: -128.226 Base-Backbone interact. energy: 2.047 local terms energy: -119.393124 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 13.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -607.126453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.126453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.526091 (E_RNA) where: Base-Base interactions energy: -440.741 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.001 local terms energy: -166.962005 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -601.163697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.163697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.736688 (E_RNA) where: Base-Base interactions energy: -447.474 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.043 local terms energy: -154.220113 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -592.729157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.729157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.228363 (E_RNA) where: Base-Base interactions energy: -437.124 where: short stacking energy: -172.757 Base-Backbone interact. energy: -0.289 local terms energy: -155.814506 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -583.462492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.462492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.729058 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.001 local terms energy: -152.045686 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -550.021530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.021530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.871545 (E_RNA) where: Base-Base interactions energy: -400.107 where: short stacking energy: -154.101 Base-Backbone interact. energy: -0.232 local terms energy: -150.532792 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -37.977 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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -576.606339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.606339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.713689 (E_RNA) where: Base-Base interactions energy: -426.875 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.012 local terms energy: -149.922866 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -523.564863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.564863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.823250 (E_RNA) where: Base-Base interactions energy: -392.184 where: short stacking energy: -143.097 Base-Backbone interact. energy: 0.939 local terms energy: -133.578805 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -488.221798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.221798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.364712 (E_RNA) where: Base-Base interactions energy: -361.412 where: short stacking energy: -134.500 Base-Backbone interact. energy: 2.021 local terms energy: -129.973543 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -36.237 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: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -496.788005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.788005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.828877 (E_RNA) where: Base-Base interactions energy: -367.705 where: short stacking energy: -137.038 Base-Backbone interact. energy: -0.551 local terms energy: -131.573177 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -37.022 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: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -462.555875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.555875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.140659 (E_RNA) where: Base-Base interactions energy: -352.219 where: short stacking energy: -127.327 Base-Backbone interact. energy: 2.098 local terms energy: -117.019793 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -33.433 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: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -607.297471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.297471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.533476 (E_RNA) where: Base-Base interactions energy: -440.393 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.001 local terms energy: -167.140073 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -605.045845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.045845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.616452 (E_RNA) where: Base-Base interactions energy: -439.398 where: short stacking energy: -174.693 Base-Backbone interact. energy: -0.003 local terms energy: -166.216126 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -614.584903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.584903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.664167 (E_RNA) where: Base-Base interactions energy: -445.712 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.290 local terms energy: -168.661974 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -538.407887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.407887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.740886 (E_RNA) where: Base-Base interactions energy: -398.891 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.033 local terms energy: -145.752586 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -590.630361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.630361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763137 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.156 local terms energy: -156.008019 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -522.772018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.772018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.084703 (E_RNA) where: Base-Base interactions energy: -379.151 where: short stacking energy: -135.622 Base-Backbone interact. energy: 0.744 local terms energy: -147.677109 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -37.942 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: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -564.321977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.321977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.710150 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.006 local terms energy: -148.102532 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -505.962160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.962160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.401695 (E_RNA) where: Base-Base interactions energy: -371.177 where: short stacking energy: -137.871 Base-Backbone interact. energy: 1.476 local terms energy: -137.701326 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -503.429816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.429816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.683818 (E_RNA) where: Base-Base interactions energy: -366.994 where: short stacking energy: -139.558 Base-Backbone interact. energy: 2.898 local terms energy: -143.586936 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -445.605898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.605898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.147367 (E_RNA) where: Base-Base interactions energy: -319.223 where: short stacking energy: -114.464 Base-Backbone interact. energy: -0.282 local terms energy: -131.642067 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -612.666157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.666157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.771613 (E_RNA) where: Base-Base interactions energy: -447.531 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.589 local terms energy: -164.651179 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -604.652899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.652899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.880001 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.000 local terms energy: -168.498713 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -52.444 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: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -597.860529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.860529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.547042 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.043 local terms energy: -167.168256 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -549.779543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.779543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.715039 (E_RNA) where: Base-Base interactions energy: -414.911 where: short stacking energy: -146.337 Base-Backbone interact. energy: 1.005 local terms energy: -137.808449 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -582.613442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.613442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.112191 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.004 local terms energy: -158.486651 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -527.722191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.722191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.621023 (E_RNA) where: Base-Base interactions energy: -398.244 where: short stacking energy: -143.583 Base-Backbone interact. energy: -0.299 local terms energy: -131.078651 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -35.041 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: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -500.951506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.951506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.908001 (E_RNA) where: Base-Base interactions energy: -381.375 where: short stacking energy: -139.663 Base-Backbone interact. energy: 3.405 local terms energy: -126.938115 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -38.058 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: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -550.146281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.146281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.761343 (E_RNA) where: Base-Base interactions energy: -400.896 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.057 local terms energy: -149.808161 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -48.587 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: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -453.456400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.456400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.760859 (E_RNA) where: Base-Base interactions energy: -351.919 where: short stacking energy: -107.486 Base-Backbone interact. energy: -0.037 local terms energy: -108.804775 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 7.304 (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: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -489.306824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.306824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.321715 (E_RNA) where: Base-Base interactions energy: -356.873 where: short stacking energy: -133.488 Base-Backbone interact. energy: 0.786 local terms energy: -135.235105 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -608.687100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.687100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.841326 (E_RNA) where: Base-Base interactions energy: -440.251 where: short stacking energy: -173.867 Base-Backbone interact. energy: -0.012 local terms energy: -168.578550 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -599.899204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.899204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.961718 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.280 local terms energy: -164.496691 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -597.011838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.011838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.707956 (E_RNA) where: Base-Base interactions energy: -437.884 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.004 local terms energy: -159.819938 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -50.062 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: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -584.789865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.789865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.898776 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.001 local terms energy: -146.521482 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -539.139764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.139764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.385986 (E_RNA) where: Base-Base interactions energy: -401.995 where: short stacking energy: -137.103 Base-Backbone interact. energy: 0.292 local terms energy: -138.682318 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -41.299 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: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -526.508159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.508159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.502931 (E_RNA) where: Base-Base interactions energy: -390.235 where: short stacking energy: -147.897 Base-Backbone interact. energy: -0.203 local terms energy: -138.389501 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -524.083134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.083134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.828128 (E_RNA) where: Base-Base interactions energy: -391.888 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.690 local terms energy: -134.250653 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -35.571 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: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -541.366316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.366316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.821040 (E_RNA) where: Base-Base interactions energy: -402.400 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.147 local terms energy: -139.273962 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -46.811 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: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -448.652623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.652623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.985421 (E_RNA) where: Base-Base interactions energy: -341.505 where: short stacking energy: -120.794 Base-Backbone interact. energy: 0.176 local terms energy: -109.656535 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -473.816859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.816859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.265082 (E_RNA) where: Base-Base interactions energy: -353.510 where: short stacking energy: -127.885 Base-Backbone interact. energy: 5.430 local terms energy: -127.185946 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -618.448254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.448254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.657195 (E_RNA) where: Base-Base interactions energy: -446.518 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.001 local terms energy: -172.138725 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -51.968 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: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -600.067571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.067571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.354270 (E_RNA) where: Base-Base interactions energy: -445.751 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.002 local terms energy: -154.600921 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.391 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: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -585.520415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.520415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.177490 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.002 local terms energy: -156.580082 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -593.441288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.441288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.576302 (E_RNA) where: Base-Base interactions energy: -434.778 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.834 local terms energy: -157.964002 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -527.784018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.784018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.194920 (E_RNA) where: Base-Base interactions energy: -384.409 where: short stacking energy: -143.429 Base-Backbone interact. energy: -0.256 local terms energy: -144.530117 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -36.741 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: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -526.606384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.606384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.227574 (E_RNA) where: Base-Base interactions energy: -398.088 where: short stacking energy: -142.656 Base-Backbone interact. energy: 0.017 local terms energy: -129.156848 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -558.952644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.952644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.464628 (E_RNA) where: Base-Base interactions energy: -404.671 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.050 local terms energy: -155.005308 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -517.462144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.462144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.180114 (E_RNA) where: Base-Base interactions energy: -391.647 where: short stacking energy: -142.812 Base-Backbone interact. energy: 0.655 local terms energy: -128.187711 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -473.616166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.616166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.834704 (E_RNA) where: Base-Base interactions energy: -361.652 where: short stacking energy: -139.476 Base-Backbone interact. energy: 2.320 local terms energy: -118.502677 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -423.249314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.249314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.763854 (E_RNA) where: Base-Base interactions energy: -307.055 where: short stacking energy: -108.649 Base-Backbone interact. energy: 0.304 local terms energy: -126.013565 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 9.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -611.999525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.999525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.108597 (E_RNA) where: Base-Base interactions energy: -433.077 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.002 local terms energy: -179.029654 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -595.921876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.921876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.276026 (E_RNA) where: Base-Base interactions energy: -440.215 where: short stacking energy: -171.683 Base-Backbone interact. energy: 0.214 local terms energy: -156.275472 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -48.183 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: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -585.695885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.695885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877547 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.027 local terms energy: -155.248319 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -592.192310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.628696 (E_RNA) where: Base-Base interactions energy: -442.954 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.004 local terms energy: -149.669968 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -525.131809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.131809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.799512 (E_RNA) where: Base-Base interactions energy: -395.436 where: short stacking energy: -148.971 Base-Backbone interact. energy: 0.601 local terms energy: -131.965025 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -39.769 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: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -573.037083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.037083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.461021 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.036 local terms energy: -147.005447 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -507.933763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.933763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.952706 (E_RNA) where: Base-Base interactions energy: -372.306 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.042 local terms energy: -138.605160 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -33.867 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: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -499.338787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.338787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.357908 (E_RNA) where: Base-Base interactions energy: -360.700 where: short stacking energy: -132.362 Base-Backbone interact. energy: -0.490 local terms energy: -141.167384 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -474.857019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.857019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.182627 (E_RNA) where: Base-Base interactions energy: -362.126 where: short stacking energy: -128.969 Base-Backbone interact. energy: -0.380 local terms energy: -113.676480 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -414.733533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.733533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.100561 (E_RNA) where: Base-Base interactions energy: -302.174 where: short stacking energy: -116.995 Base-Backbone interact. energy: -1.695 local terms energy: -120.231449 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 9.367 (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: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -609.930360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.930360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.265623 (E_RNA) where: Base-Base interactions energy: -446.773 where: short stacking energy: -175.354 Base-Backbone interact. energy: -0.000 local terms energy: -163.492213 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -591.167953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.167953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.416895 (E_RNA) where: Base-Base interactions energy: -441.050 where: short stacking energy: -171.563 Base-Backbone interact. energy: -0.280 local terms energy: -150.086911 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -592.031844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.031844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.158679 (E_RNA) where: Base-Base interactions energy: -437.045 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.001 local terms energy: -155.111719 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -587.570152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.188143 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.361 local terms energy: -151.119298 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -570.286185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.286185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.711654 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.001 local terms energy: -140.609371 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -513.711346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.711346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.601982 (E_RNA) where: Base-Base interactions energy: -386.347 where: short stacking energy: -147.354 Base-Backbone interact. energy: 7.099 local terms energy: -136.354110 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 1.891 (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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -513.595204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.595204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.628813 (E_RNA) where: Base-Base interactions energy: -378.275 where: short stacking energy: -140.710 Base-Backbone interact. energy: 0.359 local terms energy: -139.713093 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -37.512 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: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -509.246447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.246447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.410778 (E_RNA) where: Base-Base interactions energy: -375.200 where: short stacking energy: -140.537 Base-Backbone interact. energy: -0.708 local terms energy: -138.502606 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -35.446 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: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -468.955550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.955550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.655685 (E_RNA) where: Base-Base interactions energy: -349.871 where: short stacking energy: -119.279 Base-Backbone interact. energy: 2.351 local terms energy: -125.135711 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -33.143 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: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -417.523359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.523359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.018664 (E_RNA) where: Base-Base interactions energy: -311.456 where: short stacking energy: -106.848 Base-Backbone interact. energy: -0.296 local terms energy: -113.470170 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -616.007643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.007643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.378471 (E_RNA) where: Base-Base interactions energy: -439.537 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.158 local terms energy: -176.683881 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -53.378 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -594.780216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.780216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.070857 (E_RNA) where: Base-Base interactions energy: -434.168 where: short stacking energy: -168.991 Base-Backbone interact. energy: -0.001 local terms energy: -160.901713 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -595.193756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.193756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.541246 (E_RNA) where: Base-Base interactions energy: -440.473 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.001 local terms energy: -155.066459 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -571.106837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.574231 (E_RNA) where: Base-Base interactions energy: -424.284 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.299 local terms energy: -153.038207 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -585.260251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.260251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.451964 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.001 local terms energy: -153.023938 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -524.296005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.296005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.505141 (E_RNA) where: Base-Base interactions energy: -391.801 where: short stacking energy: -142.455 Base-Backbone interact. energy: 2.227 local terms energy: -134.931038 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -520.646386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.646386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.660676 (E_RNA) where: Base-Base interactions energy: -389.364 where: short stacking energy: -144.271 Base-Backbone interact. energy: -0.066 local terms energy: -133.230696 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -510.544146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.544146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.871622 (E_RNA) where: Base-Base interactions energy: -381.344 where: short stacking energy: -136.000 Base-Backbone interact. energy: -0.290 local terms energy: -130.237508 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -469.904358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.904358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.909916 (E_RNA) where: Base-Base interactions energy: -336.111 where: short stacking energy: -117.659 Base-Backbone interact. energy: 2.862 local terms energy: -141.660425 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -436.437989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.437989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.615430 (E_RNA) where: Base-Base interactions energy: -338.950 where: short stacking energy: -123.900 Base-Backbone interact. energy: -0.101 local terms energy: -107.267314 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -8.324 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.703 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -602.836098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.836098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.114054 (E_RNA) where: Base-Base interactions energy: -442.753 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.000 local terms energy: -160.360453 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -600.037241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.037241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.179376 (E_RNA) where: Base-Base interactions energy: -441.673 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.000 local terms energy: -158.505685 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -592.356427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.356427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.625463 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.575 local terms energy: -162.143956 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -582.010389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.010389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.607404 (E_RNA) where: Base-Base interactions energy: -424.828 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.001 local terms energy: -157.778988 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -579.900327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.900327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.117828 (E_RNA) where: Base-Base interactions energy: -432.066 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.004 local terms energy: -148.048352 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -515.053137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.053137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.609486 (E_RNA) where: Base-Base interactions energy: -380.883 where: short stacking energy: -132.457 Base-Backbone interact. energy: 1.142 local terms energy: -136.868364 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -36.556 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: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -521.762652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.762652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.367817 (E_RNA) where: Base-Base interactions energy: -402.223 where: short stacking energy: -142.917 Base-Backbone interact. energy: 2.755 local terms energy: -124.900616 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 2.605 (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: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -494.331354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.331354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.289299 (E_RNA) where: Base-Base interactions energy: -372.154 where: short stacking energy: -131.546 Base-Backbone interact. energy: -0.883 local terms energy: -124.252279 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -494.603748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.603748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.632185 (E_RNA) where: Base-Base interactions energy: -368.216 where: short stacking energy: -136.656 Base-Backbone interact. energy: -0.115 local terms energy: -128.301160 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -434.963071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.963071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.939518 (E_RNA) where: Base-Base interactions energy: -320.990 where: short stacking energy: -116.883 Base-Backbone interact. energy: 2.625 local terms energy: -128.201019 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.626 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -604.843647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.843647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.930881 (E_RNA) where: Base-Base interactions energy: -451.352 where: short stacking energy: -174.115 Base-Backbone interact. energy: -0.001 local terms energy: -153.577693 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -601.061066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.061066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.390387 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.001 local terms energy: -166.272120 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -590.427152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.427152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.176749 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.002 local terms energy: -162.268363 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -597.505236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.505236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.892880 (E_RNA) where: Base-Base interactions energy: -432.464 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.000 local terms energy: -165.428494 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -575.907773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.907773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.187490 (E_RNA) where: Base-Base interactions energy: -431.136 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.096 local terms energy: -144.954880 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -534.883389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.883389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.479526 (E_RNA) where: Base-Base interactions energy: -393.975 where: short stacking energy: -140.985 Base-Backbone interact. energy: 0.082 local terms energy: -142.586636 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -38.139 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: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -507.330088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.330088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.835608 (E_RNA) where: Base-Base interactions energy: -371.543 where: short stacking energy: -139.317 Base-Backbone interact. energy: -0.371 local terms energy: -136.921846 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -34.526 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: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -490.509485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.509485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.361765 (E_RNA) where: Base-Base interactions energy: -363.176 where: short stacking energy: -139.382 Base-Backbone interact. energy: 0.034 local terms energy: -129.219655 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -38.546 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: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -494.445966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.445966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.266024 (E_RNA) where: Base-Base interactions energy: -370.151 where: short stacking energy: -137.515 Base-Backbone interact. energy: -1.377 local terms energy: -125.738254 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -38.094 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: 285 Temperature: 1.350000 Total energy: -397.861477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.861477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.867157 (E_RNA) where: Base-Base interactions energy: -313.825 where: short stacking energy: -118.871 Base-Backbone interact. energy: 1.797 local terms energy: -92.838618 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -5.959 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 7.006 (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: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -622.552692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.552692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.107950 (E_RNA) where: Base-Base interactions energy: -448.260 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.000 local terms energy: -174.847704 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -53.494 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -603.365534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.365534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.923449 (E_RNA) where: Base-Base interactions energy: -444.147 where: short stacking energy: -174.843 Base-Backbone interact. energy: -0.000 local terms energy: -159.775800 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -51.851 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: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -594.091232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.091232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.405710 (E_RNA) where: Base-Base interactions energy: -443.103 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.000 local terms energy: -151.302603 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -574.648896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.648896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.852813 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -162.297 Base-Backbone interact. energy: 0.302 local terms energy: -144.284894 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -546.163368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.163368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.255867 (E_RNA) where: Base-Base interactions energy: -407.829 where: short stacking energy: -146.895 Base-Backbone interact. energy: 0.255 local terms energy: -141.682025 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -39.266 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: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -579.316244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.316244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.552286 (E_RNA) where: Base-Base interactions energy: -436.049 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.001 local terms energy: -143.502591 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -487.022881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.022881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.652142 (E_RNA) where: Base-Base interactions energy: -363.816 where: short stacking energy: -126.120 Base-Backbone interact. energy: 0.550 local terms energy: -125.386253 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 1.629 (S_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: 286 Temperature: 1.250000 Total energy: -500.766436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.766436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.772820 (E_RNA) where: Base-Base interactions energy: -381.267 where: short stacking energy: -141.647 Base-Backbone interact. energy: 0.484 local terms energy: -127.989994 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -506.492445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.492445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.716149 (E_RNA) where: Base-Base interactions energy: -375.675 where: short stacking energy: -139.402 Base-Backbone interact. energy: 0.109 local terms energy: -133.150077 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -420.728024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.728024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.000929 (E_RNA) where: Base-Base interactions energy: -315.298 where: short stacking energy: -115.304 Base-Backbone interact. energy: -0.309 local terms energy: -111.393431 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -28.381 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: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -600.135952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.135952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.277406 (E_RNA) where: Base-Base interactions energy: -437.636 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.164 local terms energy: -162.476924 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -604.575482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.575482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.929650 (E_RNA) where: Base-Base interactions energy: -440.508 where: short stacking energy: -171.778 Base-Backbone interact. energy: -0.000 local terms energy: -164.421678 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.815 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: 287 Temperature: 1.000000 Total energy: -605.687855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.687855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.021083 (E_RNA) where: Base-Base interactions energy: -433.378 where: short stacking energy: -174.727 Base-Backbone interact. energy: -0.000 local terms energy: -172.643123 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -50.236 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: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -549.958712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.958712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.486244 (E_RNA) where: Base-Base interactions energy: -412.408 where: short stacking energy: -143.373 Base-Backbone interact. energy: 3.535 local terms energy: -141.613826 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -38.098 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: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -572.327656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.327656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.907653 (E_RNA) where: Base-Base interactions energy: -424.453 where: short stacking energy: -165.567 Base-Backbone interact. energy: 0.658 local terms energy: -149.112910 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -50.175 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: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -573.102988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.102988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.474775 (E_RNA) where: Base-Base interactions energy: -436.343 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.001 local terms energy: -137.130660 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -503.780953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.780953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.219993 (E_RNA) where: Base-Base interactions energy: -376.212 where: short stacking energy: -138.906 Base-Backbone interact. energy: 1.029 local terms energy: -130.037148 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -508.356481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.356481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.394837 (E_RNA) where: Base-Base interactions energy: -376.654 where: short stacking energy: -142.985 Base-Backbone interact. energy: -0.484 local terms energy: -136.257130 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -479.044525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.044525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.450225 (E_RNA) where: Base-Base interactions energy: -367.547 where: short stacking energy: -119.364 Base-Backbone interact. energy: 5.089 local terms energy: -118.245936 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -419.681199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.681199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.378549 (E_RNA) where: Base-Base interactions energy: -317.284 where: short stacking energy: -110.895 Base-Backbone interact. energy: 0.148 local terms energy: -108.243117 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -605.343516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.343516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.677038 (E_RNA) where: Base-Base interactions energy: -441.309 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.001 local terms energy: -164.367670 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -598.319678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.319678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679902 (E_RNA) where: Base-Base interactions energy: -436.619 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.002 local terms energy: -162.059260 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -593.358888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.358888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.901660 (E_RNA) where: Base-Base interactions energy: -429.282 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.253 local terms energy: -164.366961 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -549.684036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.684036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.339604 (E_RNA) where: Base-Base interactions energy: -410.355 where: short stacking energy: -147.428 Base-Backbone interact. energy: 1.063 local terms energy: -141.046666 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -577.860973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.860973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.965877 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.008 local terms energy: -150.396870 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -562.717367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.717367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.223368 (E_RNA) where: Base-Base interactions energy: -421.685 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.241 local terms energy: -141.297604 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -530.545084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.545084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.091917 (E_RNA) where: Base-Base interactions energy: -403.103 where: short stacking energy: -150.979 Base-Backbone interact. energy: 0.439 local terms energy: -131.427977 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 3.547 (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: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -489.463931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.463931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.641229 (E_RNA) where: Base-Base interactions energy: -359.119 where: short stacking energy: -136.181 Base-Backbone interact. energy: -0.773 local terms energy: -131.749183 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 2.177 (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: 288 Temperature: 1.300000 Total energy: -424.423637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.423637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.379983 (E_RNA) where: Base-Base interactions energy: -303.094 where: short stacking energy: -105.673 Base-Backbone interact. energy: 1.318 local terms energy: -125.603617 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -487.124054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.124054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.320628 (E_RNA) where: Base-Base interactions energy: -368.005 where: short stacking energy: -140.657 Base-Backbone interact. energy: -0.203 local terms energy: -122.112925 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -35.341 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: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -602.868699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.868699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.048833 (E_RNA) where: Base-Base interactions energy: -440.937 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.000 local terms energy: -162.111974 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -599.811097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.811097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.981272 (E_RNA) where: Base-Base interactions energy: -429.297 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.156 local terms energy: -170.528263 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -599.824912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.824912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.161835 (E_RNA) where: Base-Base interactions energy: -436.573 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.239 local terms energy: -163.349588 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -590.320019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.664037 (E_RNA) where: Base-Base interactions energy: -429.958 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.051 local terms energy: -160.654642 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -537.003244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.003244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.748092 (E_RNA) where: Base-Base interactions energy: -401.054 where: short stacking energy: -142.963 Base-Backbone interact. energy: -0.828 local terms energy: -135.865191 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -37.498 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -563.784138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.784138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.396240 (E_RNA) where: Base-Base interactions energy: -421.984 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.019 local terms energy: -147.583307 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -522.780827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.780827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.634395 (E_RNA) where: Base-Base interactions energy: -385.861 where: short stacking energy: -133.620 Base-Backbone interact. energy: 0.455 local terms energy: -138.228579 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -35.920 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: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -514.998576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.998576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.572036 (E_RNA) where: Base-Base interactions energy: -381.282 where: short stacking energy: -136.260 Base-Backbone interact. energy: -0.841 local terms energy: -135.448801 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -405.529132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.529132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.055254 (E_RNA) where: Base-Base interactions energy: -295.047 where: short stacking energy: -111.055 Base-Backbone interact. energy: -0.296 local terms energy: -117.270365 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -509.172678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.172678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.520884 (E_RNA) where: Base-Base interactions energy: -378.906 where: short stacking energy: -136.574 Base-Backbone interact. energy: 0.181 local terms energy: -133.795738 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -38.761 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: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -604.311350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.311350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.581047 (E_RNA) where: Base-Base interactions energy: -445.165 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.002 local terms energy: -159.413678 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -599.714894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.714894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.229445 (E_RNA) where: Base-Base interactions energy: -436.819 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.002 local terms energy: -163.408849 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -593.897926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.897926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.047478 (E_RNA) where: Base-Base interactions energy: -440.185 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.631 local terms energy: -153.231827 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -584.810906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.308332 (E_RNA) where: Base-Base interactions energy: -434.247 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.001 local terms energy: -151.060221 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -573.807295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.807295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.206331 (E_RNA) where: Base-Base interactions energy: -439.037 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.013 local terms energy: -136.618587 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -543.321145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.321145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.390729 (E_RNA) where: Base-Base interactions energy: -406.011 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.206 local terms energy: -140.174386 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -39.128 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: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -510.512421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.512421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.236270 (E_RNA) where: Base-Base interactions energy: -372.059 where: short stacking energy: -141.785 Base-Backbone interact. energy: 3.492 local terms energy: -144.668647 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -505.796752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.796752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.349629 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -138.507 Base-Backbone interact. energy: -0.015 local terms energy: -134.197805 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -41.897 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: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -497.017650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.017650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.670763 (E_RNA) where: Base-Base interactions energy: -359.483 where: short stacking energy: -128.504 Base-Backbone interact. energy: -0.787 local terms energy: -141.400926 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -405.780620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.780620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.330082 (E_RNA) where: Base-Base interactions energy: -298.162 where: short stacking energy: -105.796 Base-Backbone interact. energy: 0.962 local terms energy: -114.129938 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -598.604736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.604736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866374 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.244 local terms energy: -160.699164 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -603.354565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.354565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.436830 (E_RNA) where: Base-Base interactions energy: -447.782 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.002 local terms energy: -155.653638 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -585.557648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.557648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.213685 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.002 local terms energy: -146.565440 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -45.935 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: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -594.315988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.315988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.163134 (E_RNA) where: Base-Base interactions energy: -430.729 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.002 local terms energy: -164.431849 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -50.830 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: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -584.695679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.695679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.222198 (E_RNA) where: Base-Base interactions energy: -427.034 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.002 local terms energy: -158.186099 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -49.528 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: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -533.095895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.095895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.478876 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -150.198 Base-Backbone interact. energy: 0.053 local terms energy: -139.321345 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -510.276723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.276723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.632958 (E_RNA) where: Base-Base interactions energy: -375.374 where: short stacking energy: -135.070 Base-Backbone interact. energy: -0.507 local terms energy: -134.751593 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -37.398 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: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -513.599827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.599827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.950431 (E_RNA) where: Base-Base interactions energy: -386.896 where: short stacking energy: -140.287 Base-Backbone interact. energy: 0.467 local terms energy: -130.521318 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -39.622 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -493.379593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.379593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.078859 (E_RNA) where: Base-Base interactions energy: -368.139 where: short stacking energy: -127.848 Base-Backbone interact. energy: 1.619 local terms energy: -136.559225 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 9.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -406.972302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.972302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.121817 (E_RNA) where: Base-Base interactions energy: -312.769 where: short stacking energy: -107.175 Base-Backbone interact. energy: 0.239 local terms energy: -100.591130 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -603.636761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.636761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.080219 (E_RNA) where: Base-Base interactions energy: -442.477 where: short stacking energy: -176.248 Base-Backbone interact. energy: -0.001 local terms energy: -161.602054 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -47.517 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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -593.516813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.516813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.203134 (E_RNA) where: Base-Base interactions energy: -430.048 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.020 local terms energy: -164.135550 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -586.112383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.112383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.390009 (E_RNA) where: Base-Base interactions energy: -427.328 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.021 local terms energy: -159.041001 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -573.403700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.403700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.029457 (E_RNA) where: Base-Base interactions energy: -421.125 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.295 local terms energy: -153.483914 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -581.597798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.597798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.049068 (E_RNA) where: Base-Base interactions energy: -428.586 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.002 local terms energy: -153.460497 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -49.209 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: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -522.125143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.125143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.661796 (E_RNA) where: Base-Base interactions energy: -400.711 where: short stacking energy: -142.366 Base-Backbone interact. energy: 0.234 local terms energy: -122.185191 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -35.634 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: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -501.485555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.485555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.577648 (E_RNA) where: Base-Base interactions energy: -360.709 where: short stacking energy: -137.146 Base-Backbone interact. energy: -0.043 local terms energy: -141.825395 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -41.056 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: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -519.353448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.353448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.461811 (E_RNA) where: Base-Base interactions energy: -382.950 where: short stacking energy: -142.907 Base-Backbone interact. energy: -0.412 local terms energy: -138.100295 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 2.108 (S_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: 292 Temperature: 1.300000 Total energy: -425.743189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.743189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.398418 (E_RNA) where: Base-Base interactions energy: -325.590 where: short stacking energy: -115.183 Base-Backbone interact. energy: 2.237 local terms energy: -111.045517 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 8.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -477.311234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.311234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.481212 (E_RNA) where: Base-Base interactions energy: -353.744 where: short stacking energy: -133.107 Base-Backbone interact. energy: 1.139 local terms energy: -127.876384 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -604.560946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.560946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.715007 (E_RNA) where: Base-Base interactions energy: -446.016 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.000 local terms energy: -158.698911 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -599.244986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.244986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.451431 (E_RNA) where: Base-Base interactions energy: -438.822 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.406 local terms energy: -160.222940 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -49.827 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: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -585.378847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.378847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.779821 (E_RNA) where: Base-Base interactions energy: -431.350 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.001 local terms energy: -154.428818 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -581.094124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.094124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.508524 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.281 local terms energy: -149.169750 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -571.210358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.210358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.534604 (E_RNA) where: Base-Base interactions energy: -428.254 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.161 local terms energy: -143.119269 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -45.626 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: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -526.805677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.805677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.097235 (E_RNA) where: Base-Base interactions energy: -398.677 where: short stacking energy: -143.471 Base-Backbone interact. energy: 0.149 local terms energy: -130.569620 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -39.732 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: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -511.690249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.690249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.181790 (E_RNA) where: Base-Base interactions energy: -371.878 where: short stacking energy: -142.052 Base-Backbone interact. energy: 0.308 local terms energy: -141.612151 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -514.872583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.872583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.980161 (E_RNA) where: Base-Base interactions energy: -379.202 where: short stacking energy: -139.663 Base-Backbone interact. energy: 0.031 local terms energy: -138.809411 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 3.108 (S_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: 293 Temperature: 1.300000 Total energy: -424.516884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.516884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.893910 (E_RNA) where: Base-Base interactions energy: -316.111 where: short stacking energy: -121.533 Base-Backbone interact. energy: 2.151 local terms energy: -122.934249 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 12.377 (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: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -481.139704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.139704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.578804 (E_RNA) where: Base-Base interactions energy: -360.050 where: short stacking energy: -147.609 Base-Backbone interact. energy: 0.719 local terms energy: -127.247736 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -602.906390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.906390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.314223 (E_RNA) where: Base-Base interactions energy: -440.989 where: short stacking energy: -176.489 Base-Backbone interact. energy: -0.002 local terms energy: -162.323011 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -599.182752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.182752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.973001 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.413 local terms energy: -162.764357 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -51.183 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: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -589.210751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.210751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.357297 (E_RNA) where: Base-Base interactions energy: -435.503 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.001 local terms energy: -153.852851 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -589.316639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.316639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.898217 (E_RNA) where: Base-Base interactions energy: -437.695 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.013 local terms energy: -152.935420 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -567.587817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.587817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.192920 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.001 local terms energy: -142.394554 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.515 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: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -516.724277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.724277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.296441 (E_RNA) where: Base-Base interactions energy: -384.095 where: short stacking energy: -133.592 Base-Backbone interact. energy: -0.808 local terms energy: -135.393214 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 3.572 (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: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -516.168764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.168764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.478626 (E_RNA) where: Base-Base interactions energy: -391.485 where: short stacking energy: -140.230 Base-Backbone interact. energy: 1.534 local terms energy: -128.527659 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -37.964 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: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -496.947005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.947005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.571151 (E_RNA) where: Base-Base interactions energy: -371.661 where: short stacking energy: -144.406 Base-Backbone interact. energy: 0.484 local terms energy: -126.393558 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -482.363920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.363920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.772095 (E_RNA) where: Base-Base interactions energy: -366.241 where: short stacking energy: -141.488 Base-Backbone interact. energy: -0.304 local terms energy: -125.226406 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 9.408 (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: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -433.421941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.421941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.654409 (E_RNA) where: Base-Base interactions energy: -315.407 where: short stacking energy: -107.837 Base-Backbone interact. energy: -0.018 local terms energy: -122.229100 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -602.176373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.176373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.962982 (E_RNA) where: Base-Base interactions energy: -446.409 where: short stacking energy: -172.346 Base-Backbone interact. energy: -0.006 local terms energy: -156.547923 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -51.888 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: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -602.951911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.951911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.338702 (E_RNA) where: Base-Base interactions energy: -445.662 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.001 local terms energy: -157.675894 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -589.168444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.168444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.965868 (E_RNA) where: Base-Base interactions energy: -428.608 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.001 local terms energy: -161.356646 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -584.604807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.604807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.780930 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.001 local terms energy: -149.852230 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -574.341961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.341961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.533759 (E_RNA) where: Base-Base interactions energy: -423.007 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.001 local terms energy: -151.525760 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -513.184474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.184474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.421853 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -132.530 Base-Backbone interact. energy: 4.971 local terms energy: -138.185125 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -530.575720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.575720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.333438 (E_RNA) where: Base-Base interactions energy: -396.715 where: short stacking energy: -143.851 Base-Backbone interact. energy: -0.863 local terms energy: -133.755338 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -491.760622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.760622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.889973 (E_RNA) where: Base-Base interactions energy: -373.267 where: short stacking energy: -128.975 Base-Backbone interact. energy: 2.405 local terms energy: -125.027996 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -35.049 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: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -495.602224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.602224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.500825 (E_RNA) where: Base-Base interactions energy: -369.349 where: short stacking energy: -138.854 Base-Backbone interact. energy: -0.460 local terms energy: -127.691816 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -36.767 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: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -441.709382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.709382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.005247 (E_RNA) where: Base-Base interactions energy: -334.113 where: short stacking energy: -113.333 Base-Backbone interact. energy: 0.597 local terms energy: -111.489033 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -31.197 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: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -603.988100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.988100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.314469 (E_RNA) where: Base-Base interactions energy: -444.889 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.002 local terms energy: -159.423465 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -592.831053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.831053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.278542 (E_RNA) where: Base-Base interactions energy: -435.015 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.242 local terms energy: -158.021668 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -48.868 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: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -594.703534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.703534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.378993 (E_RNA) where: Base-Base interactions energy: -435.924 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.001 local terms energy: -159.453351 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -576.797656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.797656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.779390 (E_RNA) where: Base-Base interactions energy: -424.991 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.004 local terms energy: -154.126052 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -584.283985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.283985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.471257 (E_RNA) where: Base-Base interactions energy: -441.201 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.002 local terms energy: -143.267809 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -505.452579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.452579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.319123 (E_RNA) where: Base-Base interactions energy: -371.801 where: short stacking energy: -123.781 Base-Backbone interact. energy: -0.126 local terms energy: -136.391667 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -36.019 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: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -509.850288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.850288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.377873 (E_RNA) where: Base-Base interactions energy: -380.441 where: short stacking energy: -139.336 Base-Backbone interact. energy: 3.278 local terms energy: -137.215012 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -526.255346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.255346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.790055 (E_RNA) where: Base-Base interactions energy: -394.830 where: short stacking energy: -147.075 Base-Backbone interact. energy: 0.423 local terms energy: -133.382895 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -37.319 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: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -498.729376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.729376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.464452 (E_RNA) where: Base-Base interactions energy: -377.587 where: short stacking energy: -139.259 Base-Backbone interact. energy: 7.043 local terms energy: -128.920427 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -439.037506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.037506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.390962 (E_RNA) where: Base-Base interactions energy: -323.879 where: short stacking energy: -120.860 Base-Backbone interact. energy: 1.465 local terms energy: -121.976507 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -601.524975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.524975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.668361 (E_RNA) where: Base-Base interactions energy: -435.699 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.001 local terms energy: -165.968940 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -603.706532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.706532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282612 (E_RNA) where: Base-Base interactions energy: -439.807 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.626 local terms energy: -163.849429 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.550 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: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -596.634528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.634528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.140503 (E_RNA) where: Base-Base interactions energy: -436.508 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.004 local terms energy: -160.629128 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -590.912443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.912443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.090191 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.001 local terms energy: -157.850429 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -50.606 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: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -581.152621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.152621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.302198 (E_RNA) where: Base-Base interactions energy: -433.379 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.003 local terms energy: -148.945295 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -542.626897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.626897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.522989 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -150.130 Base-Backbone interact. energy: -0.509 local terms energy: -138.553074 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -512.619779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.619779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.806381 (E_RNA) where: Base-Base interactions energy: -377.121 where: short stacking energy: -139.674 Base-Backbone interact. energy: -0.732 local terms energy: -140.532696 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -514.105264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.105264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.911599 (E_RNA) where: Base-Base interactions energy: -381.850 where: short stacking energy: -143.321 Base-Backbone interact. energy: -1.299 local terms energy: -133.762666 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -500.040698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.040698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.550018 (E_RNA) where: Base-Base interactions energy: -366.450 where: short stacking energy: -133.943 Base-Backbone interact. energy: 2.303 local terms energy: -137.402666 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -35.894 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: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -458.598761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.598761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.742147 (E_RNA) where: Base-Base interactions energy: -352.101 where: short stacking energy: -128.938 Base-Backbone interact. energy: 1.329 local terms energy: -108.970061 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -33.864 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: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -608.080242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.080242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.435418 (E_RNA) where: Base-Base interactions energy: -445.226 where: short stacking energy: -174.192 Base-Backbone interact. energy: -0.000 local terms energy: -163.208986 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -596.966632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.966632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.595009 (E_RNA) where: Base-Base interactions energy: -437.109 where: short stacking energy: -171.816 Base-Backbone interact. energy: -0.001 local terms energy: -160.484976 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -599.996980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.996980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.254302 (E_RNA) where: Base-Base interactions energy: -431.992 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.001 local terms energy: -168.261998 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -588.456610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.456610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.948977 (E_RNA) where: Base-Base interactions energy: -430.910 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.127 local terms energy: -159.345196 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -576.125732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.125732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.465315 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.004 local terms energy: -153.103143 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -527.773511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.773511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.792757 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -149.170 Base-Backbone interact. energy: -0.379 local terms energy: -131.251596 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -37.621 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: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -526.647615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.647615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.518814 (E_RNA) where: Base-Base interactions energy: -391.721 where: short stacking energy: -141.876 Base-Backbone interact. energy: -0.828 local terms energy: -138.969942 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -41.255 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: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -495.427278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.427278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.242406 (E_RNA) where: Base-Base interactions energy: -383.126 where: short stacking energy: -140.041 Base-Backbone interact. energy: -0.859 local terms energy: -120.989211 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.732 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -463.916195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.916195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.279747 (E_RNA) where: Base-Base interactions energy: -353.744 where: short stacking energy: -135.487 Base-Backbone interact. energy: 7.638 local terms energy: -120.173328 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -488.727704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.727704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.491819 (E_RNA) where: Base-Base interactions energy: -351.043 where: short stacking energy: -130.126 Base-Backbone interact. energy: 0.114 local terms energy: -140.562879 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -38.040 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: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -605.430072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.430072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.527001 (E_RNA) where: Base-Base interactions energy: -448.523 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.002 local terms energy: -157.946524 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -602.877936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.877936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.955847 (E_RNA) where: Base-Base interactions energy: -444.774 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.042 local terms energy: -158.140171 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -584.903878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.903878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.213344 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.011 local terms energy: -152.599896 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -590.648462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.648462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.005593 (E_RNA) where: Base-Base interactions energy: -435.414 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.575 local terms energy: -155.017175 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -584.830099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.830099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.442907 (E_RNA) where: Base-Base interactions energy: -429.049 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.001 local terms energy: -156.481792 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -528.113322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.113322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.979126 (E_RNA) where: Base-Base interactions energy: -388.650 where: short stacking energy: -141.470 Base-Backbone interact. energy: 0.176 local terms energy: -140.504933 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -36.781 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: 299 Temperature: 1.200000 Total energy: -525.683489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.683489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.727832 (E_RNA) where: Base-Base interactions energy: -394.663 where: short stacking energy: -148.286 Base-Backbone interact. energy: 0.571 local terms energy: -135.635852 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -491.864838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.864838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.780814 (E_RNA) where: Base-Base interactions energy: -385.085 where: short stacking energy: -147.464 Base-Backbone interact. energy: -0.028 local terms energy: -111.667801 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -481.994691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.994691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.193551 (E_RNA) where: Base-Base interactions energy: -357.807 where: short stacking energy: -127.102 Base-Backbone interact. energy: 0.218 local terms energy: -127.604734 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -31.843 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -481.856739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.856739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.034551 (E_RNA) where: Base-Base interactions energy: -360.783 where: short stacking energy: -135.663 Base-Backbone interact. energy: -1.082 local terms energy: -122.169575 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -36.025 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: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -601.387038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.387038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.809365 (E_RNA) where: Base-Base interactions energy: -441.905 where: short stacking energy: -176.532 Base-Backbone interact. energy: -0.001 local terms energy: -161.137935 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -589.838757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.838757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.391751 (E_RNA) where: Base-Base interactions energy: -432.097 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.133 local terms energy: -158.161513 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -589.148730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.148730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.274602 (E_RNA) where: Base-Base interactions energy: -432.650 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.004 local terms energy: -156.620602 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.756 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: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -580.279707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.279707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.711643 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.043 local terms energy: -152.711946 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -546.369727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.369727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.862870 (E_RNA) where: Base-Base interactions energy: -403.442 where: short stacking energy: -147.757 Base-Backbone interact. energy: 0.938 local terms energy: -144.358589 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -570.620741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.620741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.244450 (E_RNA) where: Base-Base interactions energy: -415.352 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.004 local terms energy: -155.888364 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -505.335127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.335127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.429967 (E_RNA) where: Base-Base interactions energy: -370.974 where: short stacking energy: -136.574 Base-Backbone interact. energy: -0.340 local terms energy: -139.376417 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -514.877979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.877979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.626930 (E_RNA) where: Base-Base interactions energy: -380.420 where: short stacking energy: -143.229 Base-Backbone interact. energy: -0.987 local terms energy: -139.220246 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 5.749 (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: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -485.583794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.583794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.535798 (E_RNA) where: Base-Base interactions energy: -368.205 where: short stacking energy: -131.538 Base-Backbone interact. energy: 0.036 local terms energy: -119.447292 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -461.970296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.970296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.217316 (E_RNA) where: Base-Base interactions energy: -350.934 where: short stacking energy: -136.424 Base-Backbone interact. energy: -0.012 local terms energy: -115.271285 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -606.684904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.684904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.838246 (E_RNA) where: Base-Base interactions energy: -452.894 where: short stacking energy: -174.002 Base-Backbone interact. energy: -0.001 local terms energy: -153.943321 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -594.305594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.305594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.798532 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.012 local terms energy: -155.231617 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -48.688 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: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -584.232169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.232169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.639543 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.011 local terms energy: -153.266509 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -575.665651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.665651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.975401 (E_RNA) where: Base-Base interactions energy: -427.412 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.001 local terms energy: -148.680319 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -540.434132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.434132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.015855 (E_RNA) where: Base-Base interactions energy: -397.421 where: short stacking energy: -147.262 Base-Backbone interact. energy: -1.500 local terms energy: -145.095124 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. 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: -573.763482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.763482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.944903 (E_RNA) where: Base-Base interactions energy: -422.036 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.005 local terms energy: -152.369320 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -517.318848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.318848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.396699 (E_RNA) where: Base-Base interactions energy: -383.024 where: short stacking energy: -141.837 Base-Backbone interact. energy: -1.022 local terms energy: -140.778737 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -514.948218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.948218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.802438 (E_RNA) where: Base-Base interactions energy: -382.905 where: short stacking energy: -147.489 Base-Backbone interact. energy: -0.521 local terms energy: -136.604197 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -483.320137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.320137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.629583 (E_RNA) where: Base-Base interactions energy: -348.386 where: short stacking energy: -131.080 Base-Backbone interact. energy: 0.081 local terms energy: -139.541736 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -451.246537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.246537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.493006 (E_RNA) where: Base-Base interactions energy: -342.130 where: short stacking energy: -118.896 Base-Backbone interact. energy: 0.541 local terms energy: -113.904554 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -607.100644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.100644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.377305 (E_RNA) where: Base-Base interactions energy: -439.245 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.001 local terms energy: -168.132058 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -608.405488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.405488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.712364 (E_RNA) where: Base-Base interactions energy: -447.795 where: short stacking energy: -175.044 Base-Backbone interact. energy: -0.242 local terms energy: -160.675771 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -590.789474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.789474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.918401 (E_RNA) where: Base-Base interactions energy: -434.014 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.001 local terms energy: -159.704673 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -584.742713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.742713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.084244 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.005 local terms energy: -152.813934 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -573.106365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.106365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.492646 (E_RNA) where: Base-Base interactions energy: -419.997 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.002 local terms energy: -153.493961 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -50.928 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: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -543.299017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.299017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.789218 (E_RNA) where: Base-Base interactions energy: -405.152 where: short stacking energy: -148.705 Base-Backbone interact. energy: -0.841 local terms energy: -137.795525 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -522.905710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.905710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.766022 (E_RNA) where: Base-Base interactions energy: -389.143 where: short stacking energy: -141.471 Base-Backbone interact. energy: 0.314 local terms energy: -138.549767 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -474.664642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.664642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.454807 (E_RNA) where: Base-Base interactions energy: -353.140 where: short stacking energy: -129.795 Base-Backbone interact. energy: -0.187 local terms energy: -130.127730 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 8.790 (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: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -456.170339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.170339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.812768 (E_RNA) where: Base-Base interactions energy: -334.548 where: short stacking energy: -115.147 Base-Backbone interact. energy: 1.026 local terms energy: -128.291025 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -458.682285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.682285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.770451 (E_RNA) where: Base-Base interactions energy: -340.484 where: short stacking energy: -130.193 Base-Backbone interact. energy: 2.258 local terms energy: -127.854171 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -603.469239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.469239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.693549 (E_RNA) where: Base-Base interactions energy: -438.332 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.004 local terms energy: -165.356977 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -600.062415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.062415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.444357 (E_RNA) where: Base-Base interactions energy: -437.221 where: short stacking energy: -173.377 Base-Backbone interact. energy: -0.002 local terms energy: -163.221175 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -52.060 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: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -594.030807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.030807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357534 (E_RNA) where: Base-Base interactions energy: -442.920 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.749 local terms energy: -152.198134 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -587.046813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.046813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.369133 (E_RNA) where: Base-Base interactions energy: -432.249 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.003 local terms energy: -155.116975 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.386 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: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -581.431510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.431510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.025918 (E_RNA) where: Base-Base interactions energy: -421.633 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.279 local terms energy: -160.113196 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -536.254903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.254903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.107579 (E_RNA) where: Base-Base interactions energy: -397.726 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.455 local terms energy: -138.926138 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -519.392873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.392873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.317027 (E_RNA) where: Base-Base interactions energy: -393.685 where: short stacking energy: -147.479 Base-Backbone interact. energy: -0.469 local terms energy: -127.163054 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 1.924 (S_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: 303 Temperature: 1.250000 Total energy: -468.344631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.344631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.814072 (E_RNA) where: Base-Base interactions energy: -348.705 where: short stacking energy: -121.779 Base-Backbone interact. energy: 0.135 local terms energy: -122.244356 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 2.469 (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: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -455.803433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.803433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.399817 (E_RNA) where: Base-Base interactions energy: -346.032 where: short stacking energy: -121.559 Base-Backbone interact. energy: -0.426 local terms energy: -113.941948 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -475.326530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.326530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.067851 (E_RNA) where: Base-Base interactions energy: -362.627 where: short stacking energy: -134.808 Base-Backbone interact. energy: -0.913 local terms energy: -113.527803 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -616.522587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.522587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.784872 (E_RNA) where: Base-Base interactions energy: -447.524 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.001 local terms energy: -169.260279 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -606.720072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.720072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.906369 (E_RNA) where: Base-Base interactions energy: -440.207 where: short stacking energy: -172.455 Base-Backbone interact. energy: -0.004 local terms energy: -166.695189 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -587.838824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.838824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.133619 (E_RNA) where: Base-Base interactions energy: -441.824 where: short stacking energy: -173.926 Base-Backbone interact. energy: -0.002 local terms energy: -146.307500 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -46.652 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: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -590.052424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.052424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.765910 (E_RNA) where: Base-Base interactions energy: -434.109 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.001 local terms energy: -156.655983 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -577.383940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.383940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.044342 (E_RNA) where: Base-Base interactions energy: -419.200 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.215 local terms energy: -158.629307 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -538.302152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.302152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.685862 (E_RNA) where: Base-Base interactions energy: -406.060 where: short stacking energy: -145.721 Base-Backbone interact. energy: 0.417 local terms energy: -133.042917 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -523.876329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.876329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.338995 (E_RNA) where: Base-Base interactions energy: -396.794 where: short stacking energy: -144.712 Base-Backbone interact. energy: 0.108 local terms energy: -127.653174 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -33.769 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: 304 Temperature: 1.250000 Total energy: -485.903893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.903893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.692150 (E_RNA) where: Base-Base interactions energy: -358.296 where: short stacking energy: -134.357 Base-Backbone interact. energy: -0.074 local terms energy: -130.321738 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -32.662 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: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -458.195474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.195474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.106801 (E_RNA) where: Base-Base interactions energy: -346.356 where: short stacking energy: -120.097 Base-Backbone interact. energy: -0.791 local terms energy: -113.959847 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -525.490961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.490961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.835231 (E_RNA) where: Base-Base interactions energy: -388.969 where: short stacking energy: -140.508 Base-Backbone interact. energy: -0.010 local terms energy: -136.855436 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -605.651803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.651803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.877132 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.001 local terms energy: -165.410566 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -592.888552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.888552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.242374 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.002 local terms energy: -157.669305 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.905 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: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -595.662192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.062377 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.002 local terms energy: -167.713048 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -51.430 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: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -594.640981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.640981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.800632 (E_RNA) where: Base-Base interactions energy: -439.808 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.045 local terms energy: -156.651848 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -575.019261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.019261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.479877 (E_RNA) where: Base-Base interactions energy: -422.455 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.122 local terms energy: -152.902103 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -46.239 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: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -533.317082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.317082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.374450 (E_RNA) where: Base-Base interactions energy: -401.151 where: short stacking energy: -145.848 Base-Backbone interact. energy: -0.035 local terms energy: -134.188342 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -40.312 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: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -517.060058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.060058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.494140 (E_RNA) where: Base-Base interactions energy: -388.635 where: short stacking energy: -137.662 Base-Backbone interact. energy: -0.799 local terms energy: -130.060454 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -38.413 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: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -466.961019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.961019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.982406 (E_RNA) where: Base-Base interactions energy: -343.760 where: short stacking energy: -127.834 Base-Backbone interact. energy: 0.977 local terms energy: -129.199641 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -460.408202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.408202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.831069 (E_RNA) where: Base-Base interactions energy: -346.517 where: short stacking energy: -133.233 Base-Backbone interact. energy: 2.446 local terms energy: -121.517980 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -543.105246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.105246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.627870 (E_RNA) where: Base-Base interactions energy: -396.023 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.003 local terms energy: -147.602254 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -49.998 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: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -612.509955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.509955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.760958 (E_RNA) where: Base-Base interactions energy: -449.665 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.003 local terms energy: -163.092885 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -584.565649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.565649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.916087 (E_RNA) where: Base-Base interactions energy: -435.888 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.123 local terms energy: -148.905604 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -597.526235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.526235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.677577 (E_RNA) where: Base-Base interactions energy: -432.358 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.004 local terms energy: -165.315690 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -51.032 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: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -585.297643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.297643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.645105 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.011 local terms energy: -157.732257 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -573.631158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.631158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.959794 (E_RNA) where: Base-Base interactions energy: -421.370 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.003 local terms energy: -152.586298 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -49.428 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -519.957002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.957002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.060528 (E_RNA) where: Base-Base interactions energy: -383.543 where: short stacking energy: -137.793 Base-Backbone interact. energy: -0.215 local terms energy: -138.302755 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -532.685017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.685017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.766313 (E_RNA) where: Base-Base interactions energy: -391.200 where: short stacking energy: -142.303 Base-Backbone interact. energy: -0.854 local terms energy: -143.712423 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -472.456585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.456585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.257514 (E_RNA) where: Base-Base interactions energy: -355.440 where: short stacking energy: -132.704 Base-Backbone interact. energy: -0.137 local terms energy: -122.681158 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -556.882942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.882942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.086813 (E_RNA) where: Base-Base interactions energy: -426.300 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.295 local terms energy: -130.491140 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -455.851613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.851613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.892764 (E_RNA) where: Base-Base interactions energy: -346.476 where: short stacking energy: -126.017 Base-Backbone interact. energy: 0.760 local terms energy: -113.176419 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -33.874 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: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -605.157512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.157512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.421221 (E_RNA) where: Base-Base interactions energy: -441.874 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.001 local terms energy: -163.629196 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -600.504353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.504353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.875599 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.008 local terms energy: -159.471721 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -51.705 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: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -586.737347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.737347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.996455 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.002 local terms energy: -156.031988 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -589.119073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.119073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.261406 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.003 local terms energy: -160.677449 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -579.245542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.245542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.750664 (E_RNA) where: Base-Base interactions energy: -424.336 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.000 local terms energy: -155.414191 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -48.577 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: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -526.185986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.185986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.337526 (E_RNA) where: Base-Base interactions energy: -393.687 where: short stacking energy: -150.428 Base-Backbone interact. energy: 3.382 local terms energy: -140.032803 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -39.522 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: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -525.857763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.857763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.239021 (E_RNA) where: Base-Base interactions energy: -385.811 where: short stacking energy: -143.143 Base-Backbone interact. energy: -0.422 local terms energy: -140.006620 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -39.156 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: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -551.199723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.199723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.085598 (E_RNA) where: Base-Base interactions energy: -407.868 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.009 local terms energy: -144.420429 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -474.830223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.830223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.329565 (E_RNA) where: Base-Base interactions energy: -352.299 where: short stacking energy: -128.934 Base-Backbone interact. energy: -0.299 local terms energy: -127.731514 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -38.011 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: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -473.044538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.044538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.445560 (E_RNA) where: Base-Base interactions energy: -349.960 where: short stacking energy: -119.856 Base-Backbone interact. energy: -0.344 local terms energy: -127.530354 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -600.956298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.956298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.097869 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.003 local terms energy: -165.179261 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -595.973024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.973024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.273036 (E_RNA) where: Base-Base interactions energy: -431.414 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.003 local terms energy: -164.856626 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -596.203253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.203253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.482595 (E_RNA) where: Base-Base interactions energy: -443.619 where: short stacking energy: -176.119 Base-Backbone interact. energy: -0.001 local terms energy: -153.085414 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -584.593639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.593639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.862361 (E_RNA) where: Base-Base interactions energy: -432.251 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.239 local terms energy: -152.372712 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -538.837132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.837132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.688799 (E_RNA) where: Base-Base interactions energy: -394.280 where: short stacking energy: -144.820 Base-Backbone interact. energy: -0.832 local terms energy: -146.576344 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -39.826 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: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -572.867968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.867968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.537287 (E_RNA) where: Base-Base interactions energy: -415.616 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.001 local terms energy: -157.920503 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -51.002 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: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -557.880909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.880909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.270671 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.002 local terms energy: -141.542615 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -514.519429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.519429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.578532 (E_RNA) where: Base-Base interactions energy: -376.109 where: short stacking energy: -142.089 Base-Backbone interact. energy: -1.127 local terms energy: -140.342417 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -41.002 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -449.754338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.754338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.049547 (E_RNA) where: Base-Base interactions energy: -342.878 where: short stacking energy: -119.700 Base-Backbone interact. energy: 4.963 local terms energy: -116.134963 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -36.391 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: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -477.335745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.335745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.132660 (E_RNA) where: Base-Base interactions energy: -346.917 where: short stacking energy: -122.224 Base-Backbone interact. energy: 0.936 local terms energy: -136.689688 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -596.321091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.321091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.515982 (E_RNA) where: Base-Base interactions energy: -450.300 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.007 local terms energy: -146.209645 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -596.906195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.906195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.933777 (E_RNA) where: Base-Base interactions energy: -436.682 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.003 local terms energy: -161.359960 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -584.709228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.709228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.945701 (E_RNA) where: Base-Base interactions energy: -433.528 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.575 local terms energy: -151.627102 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -576.071174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.071174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.609145 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.125 local terms energy: -152.715221 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.525 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: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -538.667683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.667683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.453905 (E_RNA) where: Base-Base interactions energy: -392.567 where: short stacking energy: -148.936 Base-Backbone interact. energy: 1.371 local terms energy: -150.257719 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -40.727 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: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -567.541212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.541212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.956327 (E_RNA) where: Base-Base interactions energy: -424.883 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.001 local terms energy: -143.943500 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -545.164234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.164234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.691629 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.610 local terms energy: -134.868317 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -461.751278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.751278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.695676 (E_RNA) where: Base-Base interactions energy: -344.727 where: short stacking energy: -119.514 Base-Backbone interact. energy: -0.268 local terms energy: -121.700337 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -514.401081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.401081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.278821 (E_RNA) where: Base-Base interactions energy: -383.907 where: short stacking energy: -136.831 Base-Backbone interact. energy: 0.573 local terms energy: -135.944535 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -487.956511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.956511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.532624 (E_RNA) where: Base-Base interactions energy: -362.145 where: short stacking energy: -132.314 Base-Backbone interact. energy: 1.132 local terms energy: -132.492032 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -606.028695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.028695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.393515 (E_RNA) where: Base-Base interactions energy: -447.739 where: short stacking energy: -174.086 Base-Backbone interact. energy: -0.001 local terms energy: -158.788813 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -591.788076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.788076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.051542 (E_RNA) where: Base-Base interactions energy: -430.176 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.049 local terms energy: -161.826137 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -593.233782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.233782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.539179 (E_RNA) where: Base-Base interactions energy: -438.453 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.001 local terms energy: -156.480820 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -574.759203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.759203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.502248 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.035 local terms energy: -155.302696 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -50.457 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: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -576.902802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.902802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.184795 (E_RNA) where: Base-Base interactions energy: -426.313 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.000 local terms energy: -150.871542 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -528.901867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.901867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.222942 (E_RNA) where: Base-Base interactions energy: -400.575 where: short stacking energy: -149.749 Base-Backbone interact. energy: -0.755 local terms energy: -132.892971 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 5.321 (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: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -564.816685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.816685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.640506 (E_RNA) where: Base-Base interactions energy: -417.869 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.043 local terms energy: -147.728550 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -48.585 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: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -444.139133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.139133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.834600 (E_RNA) where: Base-Base interactions energy: -329.043 where: short stacking energy: -116.112 Base-Backbone interact. energy: 2.974 local terms energy: -122.765277 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -493.359228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.359228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.920722 (E_RNA) where: Base-Base interactions energy: -366.802 where: short stacking energy: -125.478 Base-Backbone interact. energy: 1.065 local terms energy: -128.183637 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -38.635 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: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -500.653049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.653049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.029950 (E_RNA) where: Base-Base interactions energy: -381.241 where: short stacking energy: -136.722 Base-Backbone interact. energy: 1.255 local terms energy: -121.044238 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -606.501035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.501035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.600998 (E_RNA) where: Base-Base interactions energy: -452.064 where: short stacking energy: -176.781 Base-Backbone interact. energy: -0.000 local terms energy: -157.866316 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -598.212285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.212285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.678353 (E_RNA) where: Base-Base interactions energy: -430.473 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.001 local terms energy: -168.204010 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -49.163 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: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -598.954044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.954044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.550837 (E_RNA) where: Base-Base interactions energy: -439.456 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.002 local terms energy: -160.092857 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -584.114207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.114207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.166751 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.001 local terms energy: -161.423026 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -572.101079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.101079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.705071 (E_RNA) where: Base-Base interactions energy: -416.857 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.607 local terms energy: -155.240624 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -573.158007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.158007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.535313 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.291 local terms energy: -146.756927 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -534.932115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.932115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.029255 (E_RNA) where: Base-Base interactions energy: -390.648 where: short stacking energy: -140.138 Base-Backbone interact. energy: 1.075 local terms energy: -146.456315 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -40.236 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: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -500.839669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.839669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.733748 (E_RNA) where: Base-Base interactions energy: -372.377 where: short stacking energy: -139.565 Base-Backbone interact. energy: 2.534 local terms energy: -132.819700 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -433.655164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.655164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.375043 (E_RNA) where: Base-Base interactions energy: -318.745 where: short stacking energy: -112.143 Base-Backbone interact. energy: -0.383 local terms energy: -118.247316 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -28.382 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: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -502.111578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.111578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.444298 (E_RNA) where: Base-Base interactions energy: -379.749 where: short stacking energy: -138.870 Base-Backbone interact. energy: -0.165 local terms energy: -126.530223 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -607.315248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.315248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.068758 (E_RNA) where: Base-Base interactions energy: -440.781 where: short stacking energy: -174.309 Base-Backbone interact. energy: -0.280 local terms energy: -167.008097 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -50.238 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: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -600.561445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.561445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.788577 (E_RNA) where: Base-Base interactions energy: -431.953 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.007 local terms energy: -169.567119 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -595.158746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.158746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.708035 (E_RNA) where: Base-Base interactions energy: -440.024 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.240 local terms energy: -155.443191 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -49.051 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: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -584.181990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.181990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.821776 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.606 local terms energy: -150.232744 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -577.535376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.535376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.668940 (E_RNA) where: Base-Base interactions energy: -425.811 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.001 local terms energy: -151.857007 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -558.321781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.321781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.515141 (E_RNA) where: Base-Base interactions energy: -410.175 where: short stacking energy: -157.211 Base-Backbone interact. energy: -0.004 local terms energy: -150.336842 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -514.887650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.887650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.479393 (E_RNA) where: Base-Base interactions energy: -383.717 where: short stacking energy: -147.979 Base-Backbone interact. energy: -0.251 local terms energy: -137.510875 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -517.794474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.794474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.154747 (E_RNA) where: Base-Base interactions energy: -387.693 where: short stacking energy: -142.880 Base-Backbone interact. energy: 1.258 local terms energy: -132.770422 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -507.094271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.094271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.912804 (E_RNA) where: Base-Base interactions energy: -368.462 where: short stacking energy: -128.002 Base-Backbone interact. energy: 1.871 local terms energy: -141.321101 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -40.013 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: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -417.390587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.390587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.603038 (E_RNA) where: Base-Base interactions energy: -313.403 where: short stacking energy: -110.901 Base-Backbone interact. energy: -0.320 local terms energy: -107.879871 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -27.937 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: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -608.195256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.195256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.624468 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.010 local terms energy: -168.192697 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -594.730221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.730221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.164721 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -173.838 Base-Backbone interact. energy: -0.002 local terms energy: -156.646998 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -597.737406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.737406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.898257 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -171.040 Base-Backbone interact. energy: -0.007 local terms energy: -154.954014 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -583.063652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.063652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.143604 (E_RNA) where: Base-Base interactions energy: -429.945 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.239 local terms energy: -152.959848 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -571.709968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.709968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.813815 (E_RNA) where: Base-Base interactions energy: -427.812 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.002 local terms energy: -143.999668 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -566.945842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.945842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.080064 (E_RNA) where: Base-Base interactions energy: -415.674 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.608 local terms energy: -150.797791 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -523.602263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.602263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.034255 (E_RNA) where: Base-Base interactions energy: -382.338 where: short stacking energy: -142.038 Base-Backbone interact. energy: 0.029 local terms energy: -143.297643 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -527.629067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.629067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.174691 (E_RNA) where: Base-Base interactions energy: -398.829 where: short stacking energy: -138.075 Base-Backbone interact. energy: -2.369 local terms energy: -126.976598 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -516.789000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.789000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.588384 (E_RNA) where: Base-Base interactions energy: -383.774 where: short stacking energy: -134.031 Base-Backbone interact. energy: -0.444 local terms energy: -134.414482 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -415.711554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.711554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.720789 (E_RNA) where: Base-Base interactions energy: -305.996 where: short stacking energy: -111.903 Base-Backbone interact. energy: 0.281 local terms energy: -122.006008 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 12.009 (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: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -599.315981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.315981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.386433 (E_RNA) where: Base-Base interactions energy: -441.850 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.003 local terms energy: -157.533801 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -604.284307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.284307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.515527 (E_RNA) where: Base-Base interactions energy: -440.187 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.003 local terms energy: -164.325700 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -46.800 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: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -586.637067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.637067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.936594 (E_RNA) where: Base-Base interactions energy: -436.436 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.007 local terms energy: -153.181416 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.688 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -578.938963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.938963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.268428 (E_RNA) where: Base-Base interactions energy: -429.836 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.002 local terms energy: -149.431396 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -49.676 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: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -566.888035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.888035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.288509 (E_RNA) where: Base-Base interactions energy: -418.140 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.002 local terms energy: -149.146709 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -47.540 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: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -561.878783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.878783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.234410 (E_RNA) where: Base-Base interactions energy: -411.655 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.509 local terms energy: -150.070395 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -47.535 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: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -518.369701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.369701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.375347 (E_RNA) where: Base-Base interactions energy: -381.914 where: short stacking energy: -145.799 Base-Backbone interact. energy: -1.259 local terms energy: -137.202269 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -38.739 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: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -492.736878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.736878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.707862 (E_RNA) where: Base-Base interactions energy: -372.992 where: short stacking energy: -133.998 Base-Backbone interact. energy: -0.719 local terms energy: -119.996608 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -34.083 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: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -510.455904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.455904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.448494 (E_RNA) where: Base-Base interactions energy: -372.869 where: short stacking energy: -139.371 Base-Backbone interact. energy: -0.652 local terms energy: -139.250884 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -401.667612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.667612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.316237 (E_RNA) where: Base-Base interactions energy: -303.496 where: short stacking energy: -111.236 Base-Backbone interact. energy: 0.452 local terms energy: -110.271895 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 11.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -600.985736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.985736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.088910 (E_RNA) where: Base-Base interactions energy: -439.431 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.008 local terms energy: -161.650454 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -593.403534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.403534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.037666 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.005 local terms energy: -160.248122 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -49.528 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: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -588.608709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.608709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.970842 (E_RNA) where: Base-Base interactions energy: -435.438 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.002 local terms energy: -153.531106 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -50.149 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: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -585.418991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.418991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.029609 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.001 local terms energy: -157.143921 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -48.035 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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -574.690799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.690799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.214725 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.281 local terms energy: -146.245543 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -49.539 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: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -532.999846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.999846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.835738 (E_RNA) where: Base-Base interactions energy: -389.427 where: short stacking energy: -148.412 Base-Backbone interact. energy: -1.079 local terms energy: -143.330361 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -559.020212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.020212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.250851 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.004 local terms energy: -146.107931 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -500.672784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.672784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.001731 (E_RNA) where: Base-Base interactions energy: -366.562 where: short stacking energy: -136.294 Base-Backbone interact. energy: 0.908 local terms energy: -137.347329 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -37.653 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: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -495.702691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.702691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.960932 (E_RNA) where: Base-Base interactions energy: -372.428 where: short stacking energy: -140.242 Base-Backbone interact. energy: 0.337 local terms energy: -128.413836 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -399.219202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.219202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.438151 (E_RNA) where: Base-Base interactions energy: -294.045 where: short stacking energy: -103.638 Base-Backbone interact. energy: 1.483 local terms energy: -116.875937 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 10.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -601.760197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.760197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.040849 (E_RNA) where: Base-Base interactions energy: -437.606 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.251 local terms energy: -164.184452 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -591.525972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.525972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.656127 (E_RNA) where: Base-Base interactions energy: -427.350 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.000 local terms energy: -164.305973 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -591.300662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.300662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.413337 (E_RNA) where: Base-Base interactions energy: -432.659 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.001 local terms energy: -158.753796 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -47.842 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: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -578.077448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.077448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.469391 (E_RNA) where: Base-Base interactions energy: -430.313 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.254 local terms energy: -147.902892 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -583.997610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.997610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.341624 (E_RNA) where: Base-Base interactions energy: -420.107 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.002 local terms energy: -164.233166 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -530.654631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.654631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.745531 (E_RNA) where: Base-Base interactions energy: -388.864 where: short stacking energy: -144.223 Base-Backbone interact. energy: 2.613 local terms energy: -147.495065 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -43.390 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -558.080812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.080812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.463236 (E_RNA) where: Base-Base interactions energy: -411.164 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.000 local terms energy: -147.298717 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -499.551992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.551992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.355592 (E_RNA) where: Base-Base interactions energy: -363.956 where: short stacking energy: -129.706 Base-Backbone interact. energy: 0.639 local terms energy: -137.038366 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -38.998 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: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -510.161005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.161005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.320998 (E_RNA) where: Base-Base interactions energy: -398.506 where: short stacking energy: -144.183 Base-Backbone interact. energy: 3.892 local terms energy: -116.121063 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -432.972579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.972579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.851794 (E_RNA) where: Base-Base interactions energy: -322.937 where: short stacking energy: -121.895 Base-Backbone interact. energy: 3.809 local terms energy: -122.723831 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 8.879 (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: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -600.193181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.193181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.539838 (E_RNA) where: Base-Base interactions energy: -440.097 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.003 local terms energy: -160.439947 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -608.952544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.952544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.237478 (E_RNA) where: Base-Base interactions energy: -441.925 where: short stacking energy: -171.611 Base-Backbone interact. energy: -0.002 local terms energy: -167.310823 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -590.431432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.431432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.524099 (E_RNA) where: Base-Base interactions energy: -427.101 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.001 local terms energy: -163.422194 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -586.391160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.391160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.732320 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.289 local terms energy: -149.017527 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -572.965135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.965135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.987235 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.003 local terms energy: -149.529981 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -49.547 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: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -560.617210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.617210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.479788 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.019 local terms energy: -148.365263 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -46.408 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: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -534.331293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.331293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.068854 (E_RNA) where: Base-Base interactions energy: -402.219 where: short stacking energy: -144.897 Base-Backbone interact. energy: 0.024 local terms energy: -132.873760 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -508.723734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.723734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.437088 (E_RNA) where: Base-Base interactions energy: -378.651 where: short stacking energy: -143.957 Base-Backbone interact. energy: 0.884 local terms energy: -135.578320 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -492.509949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.509949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.858762 (E_RNA) where: Base-Base interactions energy: -371.902 where: short stacking energy: -131.991 Base-Backbone interact. energy: -0.528 local terms energy: -121.429093 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -472.242831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.242831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.265509 (E_RNA) where: Base-Base interactions energy: -353.790 where: short stacking energy: -124.482 Base-Backbone interact. energy: 0.407 local terms energy: -123.882241 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 5.023 (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: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -607.600098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.600098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.372003 (E_RNA) where: Base-Base interactions energy: -438.647 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.000 local terms energy: -169.725119 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -52.133 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: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -594.872269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.872269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.417919 (E_RNA) where: Base-Base interactions energy: -438.256 where: short stacking energy: -173.876 Base-Backbone interact. energy: -0.006 local terms energy: -157.155164 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -49.181 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: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -586.926076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.926076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.100555 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.122 local terms energy: -153.042745 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -595.885293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.885293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.034431 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.044 local terms energy: -164.039030 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -579.675539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.675539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.551184 (E_RNA) where: Base-Base interactions energy: -428.980 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.001 local terms energy: -151.570597 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -570.705512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.705512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.856831 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.006 local terms energy: -144.014474 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -515.506946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.506946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.824641 (E_RNA) where: Base-Base interactions energy: -392.401 where: short stacking energy: -144.154 Base-Backbone interact. energy: 0.219 local terms energy: -127.642477 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -36.725 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: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -506.703603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.703603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.499098 (E_RNA) where: Base-Base interactions energy: -386.405 where: short stacking energy: -139.209 Base-Backbone interact. energy: 6.366 local terms energy: -128.459805 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -463.500798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.500798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.248452 (E_RNA) where: Base-Base interactions energy: -350.290 where: short stacking energy: -125.710 Base-Backbone interact. energy: 0.717 local terms energy: -121.674876 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 7.748 (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: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -467.240288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.240288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.372577 (E_RNA) where: Base-Base interactions energy: -343.326 where: short stacking energy: -130.131 Base-Backbone interact. energy: -0.021 local terms energy: -126.480887 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -606.454822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.454822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.772036 (E_RNA) where: Base-Base interactions energy: -443.144 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.041 local terms energy: -163.586516 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -603.663211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.663211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.102967 (E_RNA) where: Base-Base interactions energy: -444.984 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.002 local terms energy: -159.116434 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -50.962 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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -587.578641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.578641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.196289 (E_RNA) where: Base-Base interactions energy: -431.931 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.081 local terms energy: -156.184310 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -596.158867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.158867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.401375 (E_RNA) where: Base-Base interactions energy: -438.398 where: short stacking energy: -170.453 Base-Backbone interact. energy: -0.001 local terms energy: -158.002162 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -51.933 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: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -584.311492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.311492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.588554 (E_RNA) where: Base-Base interactions energy: -428.537 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.006 local terms energy: -156.045790 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -564.325930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.325930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.861826 (E_RNA) where: Base-Base interactions energy: -421.420 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.011 local terms energy: -143.430781 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -509.944240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.944240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.229024 (E_RNA) where: Base-Base interactions energy: -375.941 where: short stacking energy: -142.311 Base-Backbone interact. energy: -0.338 local terms energy: -136.133097 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -516.104680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.104680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.944598 (E_RNA) where: Base-Base interactions energy: -381.726 where: short stacking energy: -141.965 Base-Backbone interact. energy: 1.882 local terms energy: -139.100359 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -38.853 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: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -461.650699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.650699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.132276 (E_RNA) where: Base-Base interactions energy: -352.502 where: short stacking energy: -117.867 Base-Backbone interact. energy: 1.478 local terms energy: -115.108740 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 4.482 (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: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -467.994197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.994197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.777273 (E_RNA) where: Base-Base interactions energy: -349.238 where: short stacking energy: -128.856 Base-Backbone interact. energy: 1.517 local terms energy: -121.056258 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -34.381 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: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -605.125032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.125032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.437819 (E_RNA) where: Base-Base interactions energy: -444.668 where: short stacking energy: -169.973 Base-Backbone interact. energy: -0.003 local terms energy: -160.766445 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -601.129466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.129466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.344090 (E_RNA) where: Base-Base interactions energy: -439.481 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.001 local terms energy: -161.862084 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -52.616 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: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -593.603204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.603204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.971036 (E_RNA) where: Base-Base interactions energy: -437.000 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.001 local terms energy: -159.303018 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -588.380370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.380370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.694661 (E_RNA) where: Base-Base interactions energy: -430.710 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.003 local terms energy: -157.981620 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -49.225 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: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -584.473831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.473831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.777841 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.006 local terms energy: -158.204279 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -577.521755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.521755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.679818 (E_RNA) where: Base-Base interactions energy: -426.395 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.001 local terms energy: -151.283973 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -49.528 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: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -530.883940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.883940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.556068 (E_RNA) where: Base-Base interactions energy: -389.713 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.971 local terms energy: -141.871282 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 1.672 (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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -487.071102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.071102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.630819 (E_RNA) where: Base-Base interactions energy: -354.644 where: short stacking energy: -135.597 Base-Backbone interact. energy: 0.404 local terms energy: -138.054112 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -484.398971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.398971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.597796 (E_RNA) where: Base-Base interactions energy: -360.493 where: short stacking energy: -133.641 Base-Backbone interact. energy: -1.222 local terms energy: -127.065804 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -435.839763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.839763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.619063 (E_RNA) where: Base-Base interactions energy: -336.975 where: short stacking energy: -128.729 Base-Backbone interact. energy: -0.751 local terms energy: -104.892466 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 6.779 (S_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: 321 Temperature: 0.900000 Total energy: -603.444684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.444684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.829045 (E_RNA) where: Base-Base interactions energy: -439.654 where: short stacking energy: -171.540 Base-Backbone interact. energy: -0.002 local terms energy: -164.173262 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -608.459206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.459206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.918888 (E_RNA) where: Base-Base interactions energy: -440.026 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.705 local terms energy: -168.187510 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -50.865 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: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -599.494765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.494765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.870146 (E_RNA) where: Base-Base interactions energy: -437.354 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.000 local terms energy: -162.515988 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -594.453448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.453448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.479409 (E_RNA) where: Base-Base interactions energy: -435.489 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.001 local terms energy: -159.989283 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -49.158 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: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -575.300259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.300259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.511562 (E_RNA) where: Base-Base interactions energy: -421.262 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.013 local terms energy: -154.977126 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -572.416282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.416282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.093248 (E_RNA) where: Base-Base interactions energy: -430.596 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.004 local terms energy: -142.493405 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -520.603640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.603640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.359995 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -142.864 Base-Backbone interact. energy: 2.012 local terms energy: -135.261210 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -481.849241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.849241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.733603 (E_RNA) where: Base-Base interactions energy: -357.308 where: short stacking energy: -134.896 Base-Backbone interact. energy: 0.781 local terms energy: -127.206001 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -34.515 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: 321 Temperature: 1.300000 Total energy: -496.529996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.529996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.506257 (E_RNA) where: Base-Base interactions energy: -377.846 where: short stacking energy: -125.203 Base-Backbone interact. energy: 0.342 local terms energy: -122.354849 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -431.445533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.445533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.430498 (E_RNA) where: Base-Base interactions energy: -332.259 where: short stacking energy: -121.817 Base-Backbone interact. energy: -0.161 local terms energy: -107.010636 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -606.576267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.576267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.724200 (E_RNA) where: Base-Base interactions energy: -446.086 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.001 local terms energy: -160.637410 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -608.184002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.184002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.369171 (E_RNA) where: Base-Base interactions energy: -440.368 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.041 local terms energy: -167.960011 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -49.687 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: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -589.651331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.651331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.380478 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.002 local terms energy: -158.686580 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -596.145704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.145704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.400872 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -171.335 Base-Backbone interact. energy: -0.000 local terms energy: -158.078212 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -577.480035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.480035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045759 (E_RNA) where: Base-Base interactions energy: -414.772 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.041 local terms energy: -163.232118 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -577.274529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.274529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.788021 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.000 local terms energy: -154.079588 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -50.135 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: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -536.270435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.270435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.006361 (E_RNA) where: Base-Base interactions energy: -411.480 where: short stacking energy: -151.054 Base-Backbone interact. energy: 3.074 local terms energy: -128.600137 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -452.193467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.193467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.594402 (E_RNA) where: Base-Base interactions energy: -330.807 where: short stacking energy: -121.520 Base-Backbone interact. energy: -0.009 local terms energy: -124.777972 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -31.559 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: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -485.063133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.063133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.056586 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -142.688 Base-Backbone interact. energy: 4.020 local terms energy: -113.225153 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -438.408438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.408438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.486356 (E_RNA) where: Base-Base interactions energy: -330.419 where: short stacking energy: -115.115 Base-Backbone interact. energy: -0.634 local terms energy: -113.433931 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -606.251409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.251409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.028716 (E_RNA) where: Base-Base interactions energy: -442.204 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.002 local terms energy: -164.822650 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -50.213 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: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -603.912144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.912144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.172410 (E_RNA) where: Base-Base interactions energy: -435.030 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.003 local terms energy: -169.139380 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -595.073643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.073643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.631236 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.157 local terms energy: -157.481687 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -587.767086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.767086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154713 (E_RNA) where: Base-Base interactions energy: -434.709 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.002 local terms energy: -153.443921 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -584.719818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.719818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.137651 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.000 local terms energy: -155.365888 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -49.458 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: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -582.291087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.291087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.711992 (E_RNA) where: Base-Base interactions energy: -434.737 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.007 local terms energy: -150.213388 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -530.388845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.388845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.269177 (E_RNA) where: Base-Base interactions energy: -396.700 where: short stacking energy: -147.969 Base-Backbone interact. energy: 0.617 local terms energy: -135.185998 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -489.520095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.520095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.276563 (E_RNA) where: Base-Base interactions energy: -367.276 where: short stacking energy: -128.179 Base-Backbone interact. energy: 1.002 local terms energy: -127.002722 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -36.700 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: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -450.229359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.229359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.008319 (E_RNA) where: Base-Base interactions energy: -336.862 where: short stacking energy: -115.555 Base-Backbone interact. energy: 4.268 local terms energy: -123.691354 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -442.959048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.959048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.616671 (E_RNA) where: Base-Base interactions energy: -349.806 where: short stacking energy: -124.851 Base-Backbone interact. energy: 5.203 local terms energy: -101.014093 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -608.925522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.925522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.643785 (E_RNA) where: Base-Base interactions energy: -447.047 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.001 local terms energy: -162.595409 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.512 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: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -609.615189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.615189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.953455 (E_RNA) where: Base-Base interactions energy: -439.683 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.041 local terms energy: -170.229620 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.402 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: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -599.069185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.069185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.535419 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.122 local terms energy: -165.127619 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -51.118 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: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -591.548063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.548063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.858198 (E_RNA) where: Base-Base interactions energy: -429.452 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.001 local terms energy: -162.405036 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -50.426 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -576.885350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.885350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.146890 (E_RNA) where: Base-Base interactions energy: -429.122 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.005 local terms energy: -148.020192 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -582.743538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.743538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.911754 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.042 local terms energy: -149.504581 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -49.222 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: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -528.527864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.527864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.106428 (E_RNA) where: Base-Base interactions energy: -404.979 where: short stacking energy: -149.337 Base-Backbone interact. energy: -0.031 local terms energy: -125.096624 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -504.489054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.489054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.461224 (E_RNA) where: Base-Base interactions energy: -379.458 where: short stacking energy: -139.362 Base-Backbone interact. energy: 1.617 local terms energy: -129.620046 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -503.374260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.374260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.114232 (E_RNA) where: Base-Base interactions energy: -383.459 where: short stacking energy: -132.997 Base-Backbone interact. energy: -0.211 local terms energy: -120.443822 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -34.329 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: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -419.487424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.487424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.373135 (E_RNA) where: Base-Base interactions energy: -311.341 where: short stacking energy: -104.546 Base-Backbone interact. energy: -0.961 local terms energy: -110.396711 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -608.518509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.518509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.231541 (E_RNA) where: Base-Base interactions energy: -442.325 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.002 local terms energy: -166.904557 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -606.485065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.485065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.934640 (E_RNA) where: Base-Base interactions energy: -444.250 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.002 local terms energy: -162.681933 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.414 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: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -594.944755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.944755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.100309 (E_RNA) where: Base-Base interactions energy: -439.978 where: short stacking energy: -172.334 Base-Backbone interact. energy: -0.470 local terms energy: -154.652600 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -590.256472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.256472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.612614 (E_RNA) where: Base-Base interactions energy: -430.576 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.001 local terms energy: -160.035473 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -50.574 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: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -573.680930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.680930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.040028 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.002 local terms energy: -151.383265 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -577.882142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.882142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.735650 (E_RNA) where: Base-Base interactions energy: -431.243 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.001 local terms energy: -147.491611 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -47.395 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: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -530.240894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.240894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.902809 (E_RNA) where: Base-Base interactions energy: -390.867 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.234 local terms energy: -139.801297 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -486.016624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.016624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.577929 (E_RNA) where: Base-Base interactions energy: -369.995 where: short stacking energy: -138.533 Base-Backbone interact. energy: -1.086 local terms energy: -117.497335 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -35.847 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: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -515.302776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.302776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.678985 (E_RNA) where: Base-Base interactions energy: -382.383 where: short stacking energy: -139.267 Base-Backbone interact. energy: 2.085 local terms energy: -137.853543 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -461.559767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.559767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.304119 (E_RNA) where: Base-Base interactions energy: -343.373 where: short stacking energy: -122.983 Base-Backbone interact. energy: -1.149 local terms energy: -120.782311 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -612.375686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.375686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.575397 (E_RNA) where: Base-Base interactions energy: -446.878 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.002 local terms energy: -165.694902 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -49.856 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: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -597.566754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.566754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.892621 (E_RNA) where: Base-Base interactions energy: -434.886 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.124 local terms energy: -162.882675 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -588.498540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.498540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.937471 (E_RNA) where: Base-Base interactions energy: -443.270 where: short stacking energy: -176.068 Base-Backbone interact. energy: -0.001 local terms energy: -145.665964 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -48.779 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: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -592.680606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.680606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.767073 (E_RNA) where: Base-Base interactions energy: -431.997 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.013 local terms energy: -160.757010 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -576.385156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.385156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.876393 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.282 local terms energy: -145.305931 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -565.869553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.869553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.547919 (E_RNA) where: Base-Base interactions energy: -424.808 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.339 local terms energy: -143.361804 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -489.501038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.501038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.123698 (E_RNA) where: Base-Base interactions energy: -352.505 where: short stacking energy: -120.134 Base-Backbone interact. energy: -0.175 local terms energy: -139.443458 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -30.017 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: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -516.158103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.158103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.285488 (E_RNA) where: Base-Base interactions energy: -376.783 where: short stacking energy: -143.131 Base-Backbone interact. energy: -0.343 local terms energy: -141.159238 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -495.691636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.691636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.544455 (E_RNA) where: Base-Base interactions energy: -381.121 where: short stacking energy: -143.167 Base-Backbone interact. energy: 4.586 local terms energy: -122.009447 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -35.919 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: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -458.046559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.046559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.961958 (E_RNA) where: Base-Base interactions energy: -356.269 where: short stacking energy: -132.462 Base-Backbone interact. energy: -0.013 local terms energy: -104.680308 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -35.322 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: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -605.817815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.817815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.187549 (E_RNA) where: Base-Base interactions energy: -441.839 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.042 local terms energy: -164.306676 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -48.806 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: 327 Temperature: 0.950000 Total energy: -597.936202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.936202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.065724 (E_RNA) where: Base-Base interactions energy: -444.504 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.042 local terms energy: -153.519290 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -590.797956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.797956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.239905 (E_RNA) where: Base-Base interactions energy: -434.477 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.400 local terms energy: -156.363106 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -48.478 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: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -589.021103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.021103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.570323 (E_RNA) where: Base-Base interactions energy: -433.462 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.014 local terms energy: -156.094200 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -575.361652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.361652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.689323 (E_RNA) where: Base-Base interactions energy: -426.198 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.324 local terms energy: -149.361698 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -561.866256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.866256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.055689 (E_RNA) where: Base-Base interactions energy: -411.286 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.039 local terms energy: -150.730329 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.001 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: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -485.024283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.024283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.517583 (E_RNA) where: Base-Base interactions energy: -350.202 where: short stacking energy: -129.109 Base-Backbone interact. energy: 0.495 local terms energy: -138.811132 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -502.492146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.492146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.312201 (E_RNA) where: Base-Base interactions energy: -384.423 where: short stacking energy: -146.300 Base-Backbone interact. energy: -0.580 local terms energy: -122.309508 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -520.384420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.384420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.636989 (E_RNA) where: Base-Base interactions energy: -382.839 where: short stacking energy: -139.893 Base-Backbone interact. energy: -0.010 local terms energy: -138.787822 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -41.235 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: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -487.122604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.122604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.830121 (E_RNA) where: Base-Base interactions energy: -367.499 where: short stacking energy: -126.932 Base-Backbone interact. energy: -0.552 local terms energy: -121.778874 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -36.703 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: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -609.291514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.291514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.426166 (E_RNA) where: Base-Base interactions energy: -438.830 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.042 local terms energy: -170.656429 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -603.963371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.963371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.207496 (E_RNA) where: Base-Base interactions energy: -434.821 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.238 local terms energy: -169.148487 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -591.919261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.919261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.250800 (E_RNA) where: Base-Base interactions energy: -438.067 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.001 local terms energy: -154.182205 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -599.232180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.232180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.582808 (E_RNA) where: Base-Base interactions energy: -435.426 where: short stacking energy: -171.649 Base-Backbone interact. energy: -0.001 local terms energy: -164.156616 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -52.084 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: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -577.281991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.281991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.810846 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.004 local terms energy: -154.253600 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -580.573142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.573142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.337078 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.216 local terms energy: -150.334145 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -524.612735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.612735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.900828 (E_RNA) where: Base-Base interactions energy: -399.629 where: short stacking energy: -146.981 Base-Backbone interact. energy: 2.099 local terms energy: -128.555353 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -503.387910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.387910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.795438 (E_RNA) where: Base-Base interactions energy: -379.988 where: short stacking energy: -140.316 Base-Backbone interact. energy: 0.522 local terms energy: -126.330331 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -36.945 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: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -495.421118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.421118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.956453 (E_RNA) where: Base-Base interactions energy: -376.215 where: short stacking energy: -141.199 Base-Backbone interact. energy: 0.598 local terms energy: -125.339431 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -479.473358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.473358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.196433 (E_RNA) where: Base-Base interactions energy: -365.267 where: short stacking energy: -137.946 Base-Backbone interact. energy: -0.226 local terms energy: -115.702949 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -33.132 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: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -607.099154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.099154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.201463 (E_RNA) where: Base-Base interactions energy: -444.006 where: short stacking energy: -173.408 Base-Backbone interact. energy: -0.002 local terms energy: -163.263732 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -591.857138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.857138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.708300 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.002 local terms energy: -160.647479 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -49.004 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: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -597.529351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.529351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.843283 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.001 local terms energy: -168.801355 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -586.916448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.916448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.152774 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.122 local terms energy: -159.441262 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -49.918 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: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -587.349535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.349535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.731073 (E_RNA) where: Base-Base interactions energy: -428.484 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.002 local terms energy: -159.245192 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -564.568986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.568986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.077906 (E_RNA) where: Base-Base interactions energy: -416.117 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.127 local terms energy: -149.350609 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -521.614151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.614151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.769829 (E_RNA) where: Base-Base interactions energy: -394.546 where: short stacking energy: -143.742 Base-Backbone interact. energy: -0.267 local terms energy: -129.534771 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -530.585037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.585037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.327443 (E_RNA) where: Base-Base interactions energy: -394.223 where: short stacking energy: -142.664 Base-Backbone interact. energy: 2.282 local terms energy: -139.387270 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -492.823449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.823449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.799653 (E_RNA) where: Base-Base interactions energy: -365.411 where: short stacking energy: -125.264 Base-Backbone interact. energy: -0.088 local terms energy: -130.300178 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -478.882104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.882104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.078747 (E_RNA) where: Base-Base interactions energy: -355.209 where: short stacking energy: -133.822 Base-Backbone interact. energy: 2.290 local terms energy: -128.158957 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -37.757 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: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -606.569170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.569170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.085261 (E_RNA) where: Base-Base interactions energy: -447.953 where: short stacking energy: -174.945 Base-Backbone interact. energy: -0.043 local terms energy: -159.272286 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -604.766168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.766168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.444864 (E_RNA) where: Base-Base interactions energy: -439.484 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.046 local terms energy: -165.914976 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.303 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: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -592.784563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.784563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395511 (E_RNA) where: Base-Base interactions energy: -430.986 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.002 local terms energy: -162.407450 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -594.404026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.404026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.571285 (E_RNA) where: Base-Base interactions energy: -438.855 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.283 local terms energy: -155.433200 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.723 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: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -585.647126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.647126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.038247 (E_RNA) where: Base-Base interactions energy: -429.757 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.001 local terms energy: -156.280458 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -565.694779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.694779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.723338 (E_RNA) where: Base-Base interactions energy: -422.870 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.090 local terms energy: -142.763640 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -523.346226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.346226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.707538 (E_RNA) where: Base-Base interactions energy: -394.619 where: short stacking energy: -145.421 Base-Backbone interact. energy: 1.540 local terms energy: -131.617996 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -517.814421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.814421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.420688 (E_RNA) where: Base-Base interactions energy: -378.753 where: short stacking energy: -140.715 Base-Backbone interact. energy: -0.028 local terms energy: -140.639791 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -495.050164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.050164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.136429 (E_RNA) where: Base-Base interactions energy: -358.169 where: short stacking energy: -126.837 Base-Backbone interact. energy: 0.773 local terms energy: -138.740682 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -514.901210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.901210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.374147 (E_RNA) where: Base-Base interactions energy: -388.580 where: short stacking energy: -142.492 Base-Backbone interact. energy: 1.871 local terms energy: -130.664965 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -614.968105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.968105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.169504 (E_RNA) where: Base-Base interactions energy: -443.454 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.238 local terms energy: -171.929138 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -606.237135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.237135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.410015 (E_RNA) where: Base-Base interactions energy: -442.969 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.001 local terms energy: -163.439794 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -597.413230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.413230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.868030 (E_RNA) where: Base-Base interactions energy: -443.630 where: short stacking energy: -169.916 Base-Backbone interact. energy: -0.003 local terms energy: -154.235424 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -586.581491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.581491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.015925 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.018 local terms energy: -165.020127 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -581.418533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.418533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.973591 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.000 local terms energy: -162.006517 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -45.950 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: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -578.148395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.148395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.382851 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.014 local terms energy: -147.280242 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -520.535886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.535886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.868734 (E_RNA) where: Base-Base interactions energy: -388.009 where: short stacking energy: -144.265 Base-Backbone interact. energy: -0.882 local terms energy: -134.977988 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -39.210 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: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -490.998899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.998899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.220996 (E_RNA) where: Base-Base interactions energy: -362.035 where: short stacking energy: -134.820 Base-Backbone interact. energy: 3.789 local terms energy: -134.975363 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -495.494449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.494449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.438305 (E_RNA) where: Base-Base interactions energy: -364.276 where: short stacking energy: -135.226 Base-Backbone interact. energy: 0.514 local terms energy: -133.676436 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -498.071381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.071381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.639664 (E_RNA) where: Base-Base interactions energy: -369.845 where: short stacking energy: -139.807 Base-Backbone interact. energy: 0.216 local terms energy: -131.010484 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -37.693 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: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -605.901797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.901797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.040297 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.001 local terms energy: -166.146319 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -599.602882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.602882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.747748 (E_RNA) where: Base-Base interactions energy: -436.334 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.001 local terms energy: -163.413054 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -580.107258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.107258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.979932 (E_RNA) where: Base-Base interactions energy: -429.369 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.011 local terms energy: -151.600136 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -48.709 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: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -588.968479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.968479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.334755 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.015 local terms energy: -161.425732 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -577.098028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.098028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.023389 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.530 local terms energy: -149.277359 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -576.401286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.401286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.678777 (E_RNA) where: Base-Base interactions energy: -422.613 where: short stacking energy: -162.385 Base-Backbone interact. energy: 0.175 local terms energy: -154.659739 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -504.051695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.051695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.144814 (E_RNA) where: Base-Base interactions energy: -380.289 where: short stacking energy: -137.521 Base-Backbone interact. energy: 2.508 local terms energy: -128.363553 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -522.785498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.785498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.192179 (E_RNA) where: Base-Base interactions energy: -391.134 where: short stacking energy: -151.371 Base-Backbone interact. energy: 3.327 local terms energy: -135.385350 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -39.908 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: 332 Temperature: 1.300000 Total energy: -513.257358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.257358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.809207 (E_RNA) where: Base-Base interactions energy: -385.374 where: short stacking energy: -146.742 Base-Backbone interact. energy: -0.538 local terms energy: -129.897119 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 2.552 (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: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -496.273927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.273927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.241694 (E_RNA) where: Base-Base interactions energy: -379.203 where: short stacking energy: -136.907 Base-Backbone interact. energy: -0.590 local terms energy: -118.448856 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -604.369954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.369954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.898751 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.003 local terms energy: -163.785543 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -51.592 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: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -601.682830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.682830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.918514 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.167 local terms energy: -170.874446 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -586.740750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.740750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.964015 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.246 local terms energy: -148.772620 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -582.873026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.309145 (E_RNA) where: Base-Base interactions energy: -435.475 where: short stacking energy: -173.103 Base-Backbone interact. energy: -0.037 local terms energy: -148.040941 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -586.433947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.433947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.082191 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.006 local terms energy: -159.328711 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -48.352 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: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -569.650432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.650432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.878212 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.001 local terms energy: -143.032783 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -50.245 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -506.568190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.568190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.901174 (E_RNA) where: Base-Base interactions energy: -364.778 where: short stacking energy: -138.428 Base-Backbone interact. energy: 0.283 local terms energy: -144.405709 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -41.034 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: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -508.273875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.273875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.646247 (E_RNA) where: Base-Base interactions energy: -378.249 where: short stacking energy: -143.517 Base-Backbone interact. energy: 0.345 local terms energy: -131.742366 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -508.437905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.437905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.946326 (E_RNA) where: Base-Base interactions energy: -374.451 where: short stacking energy: -125.358 Base-Backbone interact. energy: -0.897 local terms energy: -134.598718 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -38.206 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: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -488.565370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.565370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.739059 (E_RNA) where: Base-Base interactions energy: -365.236 where: short stacking energy: -138.477 Base-Backbone interact. energy: -1.148 local terms energy: -127.354291 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -602.890903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.890903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.993494 (E_RNA) where: Base-Base interactions energy: -448.997 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.002 local terms energy: -154.889234 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -598.772962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.772962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.427771 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.000 local terms energy: -165.708244 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -589.432735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.432735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.480893 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -170.661 Base-Backbone interact. energy: -0.361 local terms energy: -155.207037 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -578.118810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.118810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.398127 (E_RNA) where: Base-Base interactions energy: -436.763 where: short stacking energy: -164.005 Base-Backbone interact. energy: 2.241 local terms energy: -143.876253 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -576.400868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.400868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.812198 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.587 local terms energy: -152.342935 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -578.301908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.301908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.645252 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.024 local terms energy: -155.210232 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -528.380761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.380761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.399632 (E_RNA) where: Base-Base interactions energy: -392.921 where: short stacking energy: -138.391 Base-Backbone interact. energy: -0.106 local terms energy: -136.373056 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -500.404751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.404751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.346011 (E_RNA) where: Base-Base interactions energy: -375.477 where: short stacking energy: -140.214 Base-Backbone interact. energy: 0.896 local terms energy: -126.765411 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -507.788180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.788180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.504840 (E_RNA) where: Base-Base interactions energy: -389.054 where: short stacking energy: -140.654 Base-Backbone interact. energy: 0.644 local terms energy: -123.094642 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -501.046532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.046532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.493807 (E_RNA) where: Base-Base interactions energy: -386.741 where: short stacking energy: -141.896 Base-Backbone interact. energy: 2.184 local terms energy: -118.936478 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -600.020684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.020684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578300 (E_RNA) where: Base-Base interactions energy: -436.842 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.009 local terms energy: -163.727014 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -49.473 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: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -595.743638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.743638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.933573 (E_RNA) where: Base-Base interactions energy: -432.678 where: short stacking energy: -172.709 Base-Backbone interact. energy: -0.125 local terms energy: -163.129803 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -592.590569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.590569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.698181 (E_RNA) where: Base-Base interactions energy: -433.282 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.025 local terms energy: -159.391183 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -578.670379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.670379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.911240 (E_RNA) where: Base-Base interactions energy: -436.469 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.126 local terms energy: -142.316507 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -50.962 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: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -563.586343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.586343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.062601 (E_RNA) where: Base-Base interactions energy: -416.322 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.136 local terms energy: -148.031127 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -523.315360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.315360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.853919 (E_RNA) where: Base-Base interactions energy: -389.007 where: short stacking energy: -146.819 Base-Backbone interact. energy: 0.751 local terms energy: -138.598040 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -40.483 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -558.475671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.475671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.191004 (E_RNA) where: Base-Base interactions energy: -412.974 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.009 local terms energy: -146.207556 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -48.179 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: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -515.859677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.859677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.050482 (E_RNA) where: Base-Base interactions energy: -384.084 where: short stacking energy: -140.257 Base-Backbone interact. energy: 0.296 local terms energy: -136.261833 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -37.585 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: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -492.844478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.844478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.037718 (E_RNA) where: Base-Base interactions energy: -366.944 where: short stacking energy: -141.059 Base-Backbone interact. energy: 4.566 local terms energy: -131.660068 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -38.995 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: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -488.045606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.045606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.199630 (E_RNA) where: Base-Base interactions energy: -382.036 where: short stacking energy: -136.071 Base-Backbone interact. energy: 0.076 local terms energy: -111.238741 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -610.722639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.722639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.980079 (E_RNA) where: Base-Base interactions energy: -439.114 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.007 local terms energy: -171.859279 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -601.411504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.411504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.472275 (E_RNA) where: Base-Base interactions energy: -442.894 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.098 local terms energy: -158.480438 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -586.582265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.582265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.624013 (E_RNA) where: Base-Base interactions energy: -438.205 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.411 local terms energy: -148.008412 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -592.621914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.621914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.298115 (E_RNA) where: Base-Base interactions energy: -426.077 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.001 local terms energy: -167.220031 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -568.745994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.745994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.911065 (E_RNA) where: Base-Base interactions energy: -425.857 where: short stacking energy: -160.552 Base-Backbone interact. energy: -0.257 local terms energy: -142.797617 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -520.416223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.416223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.368160 (E_RNA) where: Base-Base interactions energy: -394.863 where: short stacking energy: -146.582 Base-Backbone interact. energy: 0.993 local terms energy: -127.498727 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -39.255 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: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -563.072650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.072650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.553609 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.771 local terms energy: -143.979551 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -514.751602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.751602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.233617 (E_RNA) where: Base-Base interactions energy: -384.833 where: short stacking energy: -142.741 Base-Backbone interact. energy: 1.181 local terms energy: -132.581176 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -39.645 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: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -512.792485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.792485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.040793 (E_RNA) where: Base-Base interactions energy: -388.609 where: short stacking energy: -140.077 Base-Backbone interact. energy: -0.391 local terms energy: -126.041508 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 2.248 (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: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -456.384493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.384493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.210293 (E_RNA) where: Base-Base interactions energy: -339.541 where: short stacking energy: -130.928 Base-Backbone interact. energy: 0.902 local terms energy: -119.571922 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -610.494266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.494266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.684139 (E_RNA) where: Base-Base interactions energy: -448.525 where: short stacking energy: -175.847 Base-Backbone interact. energy: -0.123 local terms energy: -162.144967 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -599.900976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.900976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.041447 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.005 local terms energy: -161.741301 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -586.370078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.370078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.588721 (E_RNA) where: Base-Base interactions energy: -432.930 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.003 local terms energy: -153.655919 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -591.086870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.086870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.228374 (E_RNA) where: Base-Base interactions energy: -427.302 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.000 local terms energy: -163.925932 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -573.961847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.961847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.340524 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.329 local terms energy: -153.404639 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -49.264 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: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -579.845976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.845976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.933434 (E_RNA) where: Base-Base interactions energy: -429.170 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.004 local terms energy: -150.759346 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -513.361795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.361795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.113868 (E_RNA) where: Base-Base interactions energy: -380.734 where: short stacking energy: -136.769 Base-Backbone interact. energy: -0.367 local terms energy: -135.012987 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -37.518 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: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -507.517895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.517895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.125600 (E_RNA) where: Base-Base interactions energy: -383.706 where: short stacking energy: -138.448 Base-Backbone interact. energy: 0.411 local terms energy: -124.830308 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -495.928120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.928120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.678597 (E_RNA) where: Base-Base interactions energy: -378.169 where: short stacking energy: -142.685 Base-Backbone interact. energy: -0.761 local terms energy: -121.748390 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -35.859 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: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -474.044937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.044937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.646366 (E_RNA) where: Base-Base interactions energy: -355.550 where: short stacking energy: -128.283 Base-Backbone interact. energy: -0.047 local terms energy: -121.050022 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -35.727 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: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -605.834718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.834718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.329128 (E_RNA) where: Base-Base interactions energy: -440.872 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.003 local terms energy: -165.453441 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -52.099 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: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -592.123851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.123851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.308883 (E_RNA) where: Base-Base interactions energy: -438.636 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.006 local terms energy: -153.690794 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -596.530548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.530548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.784558 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.238 local terms energy: -166.669126 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -583.175565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.175565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.508670 (E_RNA) where: Base-Base interactions energy: -438.230 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.001 local terms energy: -145.278017 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -584.507137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.507137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.131985 (E_RNA) where: Base-Base interactions energy: -423.337 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.001 local terms energy: -161.794028 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -48.754 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -566.697943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.697943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.873964 (E_RNA) where: Base-Base interactions energy: -416.780 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.015 local terms energy: -150.079157 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -516.930797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.930797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.191303 (E_RNA) where: Base-Base interactions energy: -391.890 where: short stacking energy: -144.656 Base-Backbone interact. energy: 4.555 local terms energy: -130.855994 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -513.572814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.572814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.245922 (E_RNA) where: Base-Base interactions energy: -389.704 where: short stacking energy: -145.360 Base-Backbone interact. energy: 3.966 local terms energy: -128.507698 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -36.889 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: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -504.486524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.486524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.584323 (E_RNA) where: Base-Base interactions energy: -364.072 where: short stacking energy: -131.858 Base-Backbone interact. energy: -0.542 local terms energy: -142.970484 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -37.300 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: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -415.785994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.785994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.480464 (E_RNA) where: Base-Base interactions energy: -315.932 where: short stacking energy: -115.237 Base-Backbone interact. energy: -0.177 local terms energy: -103.371525 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -609.183071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.183071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.254168 (E_RNA) where: Base-Base interactions energy: -450.414 where: short stacking energy: -175.190 Base-Backbone interact. energy: -0.034 local terms energy: -158.806223 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -603.693816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.693816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.097535 (E_RNA) where: Base-Base interactions energy: -439.643 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.001 local terms energy: -164.453333 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.075 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: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -590.885691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.885691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.024967 (E_RNA) where: Base-Base interactions energy: -434.699 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.002 local terms energy: -156.323193 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -590.762289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.762289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.009669 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.003 local terms energy: -152.882955 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -51.092 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: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -592.252845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.252845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372104 (E_RNA) where: Base-Base interactions energy: -433.656 where: short stacking energy: -168.202 Base-Backbone interact. energy: 0.464 local terms energy: -159.180134 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -575.472672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.472672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.805591 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.050 local terms energy: -156.842388 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -48.481 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: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -519.851035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.851035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.823513 (E_RNA) where: Base-Base interactions energy: -383.493 where: short stacking energy: -140.891 Base-Backbone interact. energy: -0.330 local terms energy: -141.000608 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 4.972 (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: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -514.493796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.493796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.594075 (E_RNA) where: Base-Base interactions energy: -382.226 where: short stacking energy: -144.601 Base-Backbone interact. energy: -1.742 local terms energy: -131.626858 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -522.521743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.521743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.494709 (E_RNA) where: Base-Base interactions energy: -401.737 where: short stacking energy: -137.193 Base-Backbone interact. energy: 1.942 local terms energy: -125.700523 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -40.591 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: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -432.496401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.496401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.573348 (E_RNA) where: Base-Base interactions energy: -308.251 where: short stacking energy: -111.648 Base-Backbone interact. energy: -0.075 local terms energy: -126.247618 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -607.710020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.710020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.857104 (E_RNA) where: Base-Base interactions energy: -449.234 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.002 local terms energy: -158.620476 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -596.920530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.920530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.324503 (E_RNA) where: Base-Base interactions energy: -430.474 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.046 local terms energy: -166.804131 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -47.671 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -585.327064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.327064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.581805 (E_RNA) where: Base-Base interactions energy: -434.909 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.041 local terms energy: -150.631779 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -581.099380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.099380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.620678 (E_RNA) where: Base-Base interactions energy: -425.185 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.031 local terms energy: -156.404807 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -574.586841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.586841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.042438 (E_RNA) where: Base-Base interactions energy: -422.169 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.006 local terms energy: -152.867699 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -577.625883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.874451 (E_RNA) where: Base-Base interactions energy: -429.545 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.002 local terms energy: -148.327996 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -529.554477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.554477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.735613 (E_RNA) where: Base-Base interactions energy: -392.980 where: short stacking energy: -139.795 Base-Backbone interact. energy: -1.161 local terms energy: -137.595025 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -37.045 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: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -494.887786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.887786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.346205 (E_RNA) where: Base-Base interactions energy: -369.943 where: short stacking energy: -142.999 Base-Backbone interact. energy: -0.352 local terms energy: -127.050745 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -505.093495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.093495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.347159 (E_RNA) where: Base-Base interactions energy: -366.175 where: short stacking energy: -136.922 Base-Backbone interact. energy: -0.941 local terms energy: -142.231229 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 4.254 (S_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: 340 Temperature: 1.350000 Total energy: -456.423342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.423342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.860628 (E_RNA) where: Base-Base interactions energy: -333.846 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.139 local terms energy: -126.876307 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -603.655536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.655536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.761707 (E_RNA) where: Base-Base interactions energy: -437.602 where: short stacking energy: -174.501 Base-Backbone interact. energy: -0.162 local terms energy: -165.997631 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -600.052849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.052849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.295719 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.000 local terms energy: -170.812225 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -589.677142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.677142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.995874 (E_RNA) where: Base-Base interactions energy: -431.679 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.124 local terms energy: -158.192417 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -584.732284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.732284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.346513 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.003 local terms energy: -150.368962 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -576.548257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.548257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.650307 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.013 local terms energy: -152.556258 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -569.587982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.587982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.831917 (E_RNA) where: Base-Base interactions energy: -424.209 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.296 local terms energy: -145.326781 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -519.646710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.646710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.658694 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -146.537 Base-Backbone interact. energy: -0.012 local terms energy: -125.241140 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -40.816 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: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -516.428042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.428042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.190217 (E_RNA) where: Base-Base interactions energy: -387.785 where: short stacking energy: -147.856 Base-Backbone interact. energy: 1.732 local terms energy: -133.136589 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -502.483029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.483029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.291221 (E_RNA) where: Base-Base interactions energy: -382.466 where: short stacking energy: -139.650 Base-Backbone interact. energy: -0.141 local terms energy: -122.683966 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -457.622919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.622919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.724555 (E_RNA) where: Base-Base interactions energy: -329.691 where: short stacking energy: -123.610 Base-Backbone interact. energy: 0.019 local terms energy: -137.052696 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 9.102 (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: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -601.463314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.463314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.792284 (E_RNA) where: Base-Base interactions energy: -445.150 where: short stacking energy: -176.444 Base-Backbone interact. energy: -0.001 local terms energy: -156.641289 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -47.419 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: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -610.602731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.602731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.713094 (E_RNA) where: Base-Base interactions energy: -442.610 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.122 local terms energy: -167.980956 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -591.707853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.707853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.785710 (E_RNA) where: Base-Base interactions energy: -434.202 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.028 local terms energy: -157.555738 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -48.176 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: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -592.651762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.651762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.956711 (E_RNA) where: Base-Base interactions energy: -433.289 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.000 local terms energy: -159.667467 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -578.638733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.638733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.965184 (E_RNA) where: Base-Base interactions energy: -425.704 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.004 local terms energy: -153.696507 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -563.857386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.857386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.337745 (E_RNA) where: Base-Base interactions energy: -418.886 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.008 local terms energy: -145.443100 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -528.885134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.885134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.381061 (E_RNA) where: Base-Base interactions energy: -402.244 where: short stacking energy: -148.235 Base-Backbone interact. energy: 1.047 local terms energy: -128.183877 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -507.191162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.191162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.691222 (E_RNA) where: Base-Base interactions energy: -381.249 where: short stacking energy: -135.820 Base-Backbone interact. energy: -0.610 local terms energy: -126.832279 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -38.698 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: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -493.315919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.315919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.393733 (E_RNA) where: Base-Base interactions energy: -354.231 where: short stacking energy: -138.231 Base-Backbone interact. energy: 0.464 local terms energy: -147.626611 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -462.092974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.092974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.272531 (E_RNA) where: Base-Base interactions energy: -346.965 where: short stacking energy: -128.263 Base-Backbone interact. energy: -0.075 local terms energy: -121.232867 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -608.084129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.084129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.186652 (E_RNA) where: Base-Base interactions energy: -444.091 where: short stacking energy: -175.154 Base-Backbone interact. energy: -0.042 local terms energy: -164.053661 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -589.903484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.903484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.174090 (E_RNA) where: Base-Base interactions energy: -428.526 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.416 local terms energy: -161.232584 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -592.251681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.251681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.404563 (E_RNA) where: Base-Base interactions energy: -434.936 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.001 local terms energy: -157.467751 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -584.723573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.723573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.422553 (E_RNA) where: Base-Base interactions energy: -438.689 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.001 local terms energy: -146.732372 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.919 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: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -574.200033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.200033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.301032 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.008 local terms energy: -147.755249 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -564.458145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.458145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.952788 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.000 local terms energy: -141.259111 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -519.546012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.546012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.086575 (E_RNA) where: Base-Base interactions energy: -390.494 where: short stacking energy: -139.198 Base-Backbone interact. energy: 1.438 local terms energy: -134.030944 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -513.224686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.224686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.036916 (E_RNA) where: Base-Base interactions energy: -391.855 where: short stacking energy: -143.003 Base-Backbone interact. energy: 1.159 local terms energy: -123.340252 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -490.566438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.566438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.997570 (E_RNA) where: Base-Base interactions energy: -354.732 where: short stacking energy: -137.573 Base-Backbone interact. energy: -1.463 local terms energy: -141.802334 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -513.950292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.950292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.500625 (E_RNA) where: Base-Base interactions energy: -387.993 where: short stacking energy: -147.517 Base-Backbone interact. energy: -0.006 local terms energy: -129.232835 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -605.201291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.201291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.517353 (E_RNA) where: Base-Base interactions energy: -448.459 where: short stacking energy: -172.383 Base-Backbone interact. energy: -0.001 local terms energy: -157.057753 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -596.115112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.115112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.583762 (E_RNA) where: Base-Base interactions energy: -439.339 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.003 local terms energy: -157.241604 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.084 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: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -593.647235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.647235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.844069 (E_RNA) where: Base-Base interactions energy: -441.974 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.042 local terms energy: -151.828514 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -582.965294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.965294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.892132 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.110 local terms energy: -156.227010 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -50.440 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: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -569.953823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.953823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.197124 (E_RNA) where: Base-Base interactions energy: -412.297 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.135 local terms energy: -157.882710 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -566.480628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.480628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.856104 (E_RNA) where: Base-Base interactions energy: -421.856 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.054 local terms energy: -144.945624 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -516.813644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.813644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.767692 (E_RNA) where: Base-Base interactions energy: -385.837 where: short stacking energy: -134.036 Base-Backbone interact. energy: 0.428 local terms energy: -132.358827 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -33.998 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: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -517.083557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.083557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.615686 (E_RNA) where: Base-Base interactions energy: -386.811 where: short stacking energy: -144.486 Base-Backbone interact. energy: 0.957 local terms energy: -133.761583 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 2.532 (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: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -543.399098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.399098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.953698 (E_RNA) where: Base-Base interactions energy: -408.708 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.042 local terms energy: -135.203237 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -469.311899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.311899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.256263 (E_RNA) where: Base-Base interactions energy: -367.412 where: short stacking energy: -133.115 Base-Backbone interact. energy: -0.109 local terms energy: -108.735260 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -604.856080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.856080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.959609 (E_RNA) where: Base-Base interactions energy: -441.931 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.000 local terms energy: -163.028226 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -593.333940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.333940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.931946 (E_RNA) where: Base-Base interactions energy: -427.375 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.196 local terms energy: -166.360404 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -596.017663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.017663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.259319 (E_RNA) where: Base-Base interactions energy: -437.762 where: short stacking energy: -173.389 Base-Backbone interact. energy: -0.002 local terms energy: -158.495957 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -585.360130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.360130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.443805 (E_RNA) where: Base-Base interactions energy: -430.788 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.004 local terms energy: -154.651951 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -573.874969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.874969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.118779 (E_RNA) where: Base-Base interactions energy: -420.965 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.006 local terms energy: -158.364228 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -520.096770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.096770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.828580 (E_RNA) where: Base-Base interactions energy: -393.994 where: short stacking energy: -145.358 Base-Backbone interact. energy: 0.075 local terms energy: -128.909408 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -567.661373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.661373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.133086 (E_RNA) where: Base-Base interactions energy: -418.532 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.002 local terms energy: -149.599510 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -551.771833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.771833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.466656 (E_RNA) where: Base-Base interactions energy: -414.471 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.000 local terms energy: -137.995313 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -45.788 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: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -508.457872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.457872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.603594 (E_RNA) where: Base-Base interactions energy: -384.724 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.526 local terms energy: -127.354245 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -429.417832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.417832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.223805 (E_RNA) where: Base-Base interactions energy: -326.051 where: short stacking energy: -117.332 Base-Backbone interact. energy: -0.107 local terms energy: -111.065760 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 7.806 (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: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -591.667947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.667947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.952151 (E_RNA) where: Base-Base interactions energy: -435.708 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.003 local terms energy: -156.240363 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -600.701586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.701586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.977888 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.000 local terms energy: -158.040521 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -595.510988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.510988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.637903 (E_RNA) where: Base-Base interactions energy: -441.394 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.574 local terms energy: -153.669723 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -582.981632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.981632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.468922 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.002 local terms energy: -157.409455 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -573.070055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.070055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.186205 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.062 local terms energy: -149.661588 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -541.139962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.139962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.376859 (E_RNA) where: Base-Base interactions energy: -407.041 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.151 local terms energy: -135.185575 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -38.417 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: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -553.067660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.067660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.256477 (E_RNA) where: Base-Base interactions energy: -403.011 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.005 local terms energy: -151.240776 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -48.035 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: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -554.342171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.342171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.682099 (E_RNA) where: Base-Base interactions energy: -404.081 where: short stacking energy: -155.713 Base-Backbone interact. energy: -0.336 local terms energy: -150.265276 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -502.709318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.709318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.143161 (E_RNA) where: Base-Base interactions energy: -367.807 where: short stacking energy: -136.750 Base-Backbone interact. energy: -0.942 local terms energy: -137.394291 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -38.359 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -455.337284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.337284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.207493 (E_RNA) where: Base-Base interactions energy: -347.775 where: short stacking energy: -126.210 Base-Backbone interact. energy: -1.028 local terms energy: -114.404318 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 7.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -605.371371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.371371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.548025 (E_RNA) where: Base-Base interactions energy: -437.888 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.001 local terms energy: -167.659082 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -606.127409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.127409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.292164 (E_RNA) where: Base-Base interactions energy: -445.606 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.001 local terms energy: -160.685054 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -583.488268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.488268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.077777 (E_RNA) where: Base-Base interactions energy: -427.767 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.575 local terms energy: -155.735394 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -586.196613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.196613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.696986 (E_RNA) where: Base-Base interactions energy: -436.173 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.005 local terms energy: -152.361932 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -582.895039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.249095 (E_RNA) where: Base-Base interactions energy: -443.206 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.000 local terms energy: -140.043012 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -570.800345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.800345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206502 (E_RNA) where: Base-Base interactions energy: -429.474 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.002 local terms energy: -141.730655 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -517.981623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.981623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.480778 (E_RNA) where: Base-Base interactions energy: -387.245 where: short stacking energy: -138.065 Base-Backbone interact. energy: 0.116 local terms energy: -131.351211 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -560.858953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.858953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.147600 (E_RNA) where: Base-Base interactions energy: -413.781 where: short stacking energy: -154.261 Base-Backbone interact. energy: -0.001 local terms energy: -147.365932 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -494.843678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.843678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.951895 (E_RNA) where: Base-Base interactions energy: -367.916 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.214 local terms energy: -128.821032 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -472.809585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.809585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.915101 (E_RNA) where: Base-Base interactions energy: -338.562 where: short stacking energy: -126.562 Base-Backbone interact. energy: -0.806 local terms energy: -137.546590 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -606.330420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.330420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.527340 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.011 local terms energy: -166.478618 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -602.462912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.462912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.654003 (E_RNA) where: Base-Base interactions energy: -439.517 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.015 local terms energy: -163.121828 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -582.673742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.673742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.265798 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.157 local terms energy: -156.964495 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -581.938698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.938698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.360358 (E_RNA) where: Base-Base interactions energy: -430.707 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.167 local terms energy: -151.486938 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -579.720341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.720341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.300229 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.001 local terms energy: -154.977583 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -52.890 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: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -565.380095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.971558 (E_RNA) where: Base-Base interactions energy: -419.301 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.001 local terms energy: -146.951510 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -565.752881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.752881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.746483 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -157.625 Base-Backbone interact. energy: -0.001 local terms energy: -148.300098 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -509.240283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.240283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.204740 (E_RNA) where: Base-Base interactions energy: -375.815 where: short stacking energy: -140.091 Base-Backbone interact. energy: 0.647 local terms energy: -136.036984 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -38.190 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: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -499.158469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.158469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.612889 (E_RNA) where: Base-Base interactions energy: -378.371 where: short stacking energy: -137.446 Base-Backbone interact. energy: -0.464 local terms energy: -121.778238 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -34.674 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: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -485.863272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.863272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.385221 (E_RNA) where: Base-Base interactions energy: -362.769 where: short stacking energy: -133.327 Base-Backbone interact. energy: 0.973 local terms energy: -129.588707 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 5.522 (S_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: 349 Temperature: 0.900000 Total energy: -602.399407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.399407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.593303 (E_RNA) where: Base-Base interactions energy: -441.815 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.005 local terms energy: -160.773643 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -603.587663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.587663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.834074 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.001 local terms energy: -166.673634 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -577.834258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.834258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.536121 (E_RNA) where: Base-Base interactions energy: -430.300 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.002 local terms energy: -151.393571 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -594.267685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.267685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.304994 (E_RNA) where: Base-Base interactions energy: -442.052 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.002 local terms energy: -152.250499 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -576.814465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.814465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.600746 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.006 local terms energy: -149.848425 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.155 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: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -582.719644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.719644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.532984 (E_RNA) where: Base-Base interactions energy: -437.480 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.001 local terms energy: -146.052788 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -566.400671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.400671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.730110 (E_RNA) where: Base-Base interactions energy: -411.169 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.001 local terms energy: -155.982279 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -520.523899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.523899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.114433 (E_RNA) where: Base-Base interactions energy: -387.302 where: short stacking energy: -146.360 Base-Backbone interact. energy: 2.561 local terms energy: -137.373415 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -502.057623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.057623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.645627 (E_RNA) where: Base-Base interactions energy: -367.087 where: short stacking energy: -134.257 Base-Backbone interact. energy: 0.248 local terms energy: -137.806643 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -38.265 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: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -474.671952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.671952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.189106 (E_RNA) where: Base-Base interactions energy: -356.636 where: short stacking energy: -132.784 Base-Backbone interact. energy: -0.076 local terms energy: -120.477696 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -603.087602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.087602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.214613 (E_RNA) where: Base-Base interactions energy: -437.780 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.001 local terms energy: -165.433707 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -610.122897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.122897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.193407 (E_RNA) where: Base-Base interactions energy: -442.247 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.004 local terms energy: -167.942259 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -587.858376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.858376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.164497 (E_RNA) where: Base-Base interactions energy: -422.745 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.108 local terms energy: -165.312084 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -576.716179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.716179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.220392 (E_RNA) where: Base-Base interactions energy: -426.992 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.006 local terms energy: -150.223210 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -46.271 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: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -575.234317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.234317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.044426 (E_RNA) where: Base-Base interactions energy: -414.008 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.000 local terms energy: -162.035832 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -582.926485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.926485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.039403 (E_RNA) where: Base-Base interactions energy: -434.411 where: short stacking energy: -169.731 Base-Backbone interact. energy: 0.180 local terms energy: -148.808452 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -560.481859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.481859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.240630 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.240 local terms energy: -137.527745 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -505.823732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.823732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.862451 (E_RNA) where: Base-Base interactions energy: -376.115 where: short stacking energy: -138.016 Base-Backbone interact. energy: -0.065 local terms energy: -132.682059 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -36.529 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: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -499.284295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.284295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.231616 (E_RNA) where: Base-Base interactions energy: -368.323 where: short stacking energy: -130.626 Base-Backbone interact. energy: -0.042 local terms energy: -133.866558 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -488.513020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.513020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.320296 (E_RNA) where: Base-Base interactions energy: -370.242 where: short stacking energy: -132.324 Base-Backbone interact. energy: -0.051 local terms energy: -120.027318 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -37.772 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: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -613.798824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.798824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.932106 (E_RNA) where: Base-Base interactions energy: -450.092 where: short stacking energy: -174.286 Base-Backbone interact. energy: -0.197 local terms energy: -163.643077 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -600.031884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.031884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.344670 (E_RNA) where: Base-Base interactions energy: -439.352 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.000 local terms energy: -160.992797 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -594.126303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.126303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.587044 (E_RNA) where: Base-Base interactions energy: -431.444 where: short stacking energy: -164.834 Base-Backbone interact. energy: 0.533 local terms energy: -164.265558 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -591.298766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.298766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.671708 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.605 local terms energy: -161.257971 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -582.340755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.340755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.939915 (E_RNA) where: Base-Base interactions energy: -422.461 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.003 local terms energy: -160.475932 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.307 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: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -579.293862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.293862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.449755 (E_RNA) where: Base-Base interactions energy: -425.246 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.001 local terms energy: -155.202419 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -48.177 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: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -574.286557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.286557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.758562 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.003 local terms energy: -148.508683 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -501.308121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.308121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.953695 (E_RNA) where: Base-Base interactions energy: -377.573 where: short stacking energy: -130.849 Base-Backbone interact. energy: 0.320 local terms energy: -126.700340 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -34.804 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: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -507.824647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.824647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.958194 (E_RNA) where: Base-Base interactions energy: -380.639 where: short stacking energy: -146.837 Base-Backbone interact. energy: 0.310 local terms energy: -129.629642 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -476.891912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.891912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.336962 (E_RNA) where: Base-Base interactions energy: -349.238 where: short stacking energy: -137.285 Base-Backbone interact. energy: -0.075 local terms energy: -131.024063 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -39.327 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: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -617.043415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.043415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.471604 (E_RNA) where: Base-Base interactions energy: -448.082 where: short stacking energy: -177.643 Base-Backbone interact. energy: -0.002 local terms energy: -169.388119 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -50.850 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: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -604.942213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.942213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.354537 (E_RNA) where: Base-Base interactions energy: -443.328 where: short stacking energy: -172.993 Base-Backbone interact. energy: -0.577 local terms energy: -161.449566 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -588.282636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.282636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.966818 (E_RNA) where: Base-Base interactions energy: -432.329 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.032 local terms energy: -157.647214 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -589.844186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.844186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.323616 (E_RNA) where: Base-Base interactions energy: -431.417 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.054 local terms energy: -158.852831 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -577.022694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.022694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.831014 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.022 local terms energy: -143.149180 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.134 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: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -581.999986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.268550 (E_RNA) where: Base-Base interactions energy: -424.829 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.044 local terms energy: -157.847397 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -506.822478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.822478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.572803 (E_RNA) where: Base-Base interactions energy: -373.476 where: short stacking energy: -134.582 Base-Backbone interact. energy: 1.229 local terms energy: -136.326412 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -35.367 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: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -557.887789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.887789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.314064 (E_RNA) where: Base-Base interactions energy: -423.998 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.016 local terms energy: -134.300020 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -508.014315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.014315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.155494 (E_RNA) where: Base-Base interactions energy: -378.215 where: short stacking energy: -135.031 Base-Backbone interact. energy: -0.288 local terms energy: -130.652177 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -40.449 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: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -462.329197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.329197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.428144 (E_RNA) where: Base-Base interactions energy: -352.652 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.087 local terms energy: -112.688575 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -608.047640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.047640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.175311 (E_RNA) where: Base-Base interactions energy: -440.708 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.000 local terms energy: -167.466897 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -595.913098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.913098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.631968 (E_RNA) where: Base-Base interactions energy: -434.075 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.023 local terms energy: -162.537040 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -597.325250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.325250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.471119 (E_RNA) where: Base-Base interactions energy: -436.339 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.002 local terms energy: -161.129915 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -583.560127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.560127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.186569 (E_RNA) where: Base-Base interactions energy: -425.653 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.000 local terms energy: -158.533609 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -588.996058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.996058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.145210 (E_RNA) where: Base-Base interactions energy: -429.493 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.290 local terms energy: -159.361893 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.034 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -576.005715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.005715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.155778 (E_RNA) where: Base-Base interactions energy: -424.881 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.241 local terms energy: -151.033925 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -510.970561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.970561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.987005 (E_RNA) where: Base-Base interactions energy: -382.525 where: short stacking energy: -132.437 Base-Backbone interact. energy: -0.513 local terms energy: -129.948404 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 2.016 (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: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -566.385184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.385184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.818207 (E_RNA) where: Base-Base interactions energy: -413.401 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.004 local terms energy: -153.413947 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -519.730701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.730701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.969022 (E_RNA) where: Base-Base interactions energy: -386.089 where: short stacking energy: -149.121 Base-Backbone interact. energy: -1.198 local terms energy: -137.682317 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -39.536 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: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -472.330715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.330715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.876236 (E_RNA) where: Base-Base interactions energy: -354.715 where: short stacking energy: -134.349 Base-Backbone interact. energy: -0.548 local terms energy: -123.612594 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -604.015360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.015360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.287099 (E_RNA) where: Base-Base interactions energy: -439.620 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.013 local terms energy: -167.733937 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -600.408917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.408917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.729032 (E_RNA) where: Base-Base interactions energy: -442.397 where: short stacking energy: -171.848 Base-Backbone interact. energy: -0.001 local terms energy: -158.331263 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -589.660913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.660913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.931840 (E_RNA) where: Base-Base interactions energy: -434.400 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.290 local terms energy: -155.241527 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -592.256698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.256698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.463671 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.000 local terms energy: -161.748927 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -583.583595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.583595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.090877 (E_RNA) where: Base-Base interactions energy: -428.406 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.157 local terms energy: -155.527959 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -573.749939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.749939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.656558 (E_RNA) where: Base-Base interactions energy: -415.077 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.001 local terms energy: -159.578550 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -567.940776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.940776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.533234 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.249 local terms energy: -149.123191 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 1.592 (S_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: 354 Temperature: 1.250000 Total energy: -487.359829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.359829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.115414 (E_RNA) where: Base-Base interactions energy: -358.162 where: short stacking energy: -133.778 Base-Backbone interact. energy: 0.283 local terms energy: -131.236328 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -495.273967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.273967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.756867 (E_RNA) where: Base-Base interactions energy: -363.486 where: short stacking energy: -138.362 Base-Backbone interact. energy: -0.372 local terms energy: -137.899177 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 6.483 (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: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -493.429476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.429476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.529220 (E_RNA) where: Base-Base interactions energy: -371.929 where: short stacking energy: -129.347 Base-Backbone interact. energy: -0.268 local terms energy: -122.332109 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -602.065000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.065000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.392763 (E_RNA) where: Base-Base interactions energy: -444.559 where: short stacking energy: -178.323 Base-Backbone interact. energy: -0.161 local terms energy: -158.671737 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -603.642301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.642301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.944227 (E_RNA) where: Base-Base interactions energy: -447.780 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.737 local terms energy: -155.427294 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -595.313953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.313953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.535107 (E_RNA) where: Base-Base interactions energy: -439.643 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.041 local terms energy: -155.851326 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -584.932726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.932726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.278113 (E_RNA) where: Base-Base interactions energy: -425.778 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.002 local terms energy: -159.497764 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -580.401233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.401233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.840970 (E_RNA) where: Base-Base interactions energy: -426.027 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.003 local terms energy: -154.811609 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -579.141286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.141286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.847876 (E_RNA) where: Base-Base interactions energy: -419.819 where: short stacking energy: -156.237 Base-Backbone interact. energy: 1.571 local terms energy: -161.600170 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -569.011689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.011689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204811 (E_RNA) where: Base-Base interactions energy: -420.469 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.045 local terms energy: -148.691034 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -495.499944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.499944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.189702 (E_RNA) where: Base-Base interactions energy: -363.879 where: short stacking energy: -129.789 Base-Backbone interact. energy: -0.054 local terms energy: -135.256813 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -477.070548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.070548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.875298 (E_RNA) where: Base-Base interactions energy: -363.404 where: short stacking energy: -132.151 Base-Backbone interact. energy: -0.122 local terms energy: -114.349078 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -34.608 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: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -505.751963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.751963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.566038 (E_RNA) where: Base-Base interactions energy: -383.596 where: short stacking energy: -135.614 Base-Backbone interact. energy: -0.029 local terms energy: -123.941229 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -38.533 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: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -606.949228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.949228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.452300 (E_RNA) where: Base-Base interactions energy: -451.019 where: short stacking energy: -175.132 Base-Backbone interact. energy: -0.123 local terms energy: -156.310349 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -50.460 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: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -597.633571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.633571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.070607 (E_RNA) where: Base-Base interactions energy: -433.624 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.001 local terms energy: -165.708992 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -598.082555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.082555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.557011 (E_RNA) where: Base-Base interactions energy: -433.622 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.001 local terms energy: -164.934599 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -588.691636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.691636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.019675 (E_RNA) where: Base-Base interactions energy: -427.531 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.001 local terms energy: -161.488521 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -49.149 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: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -579.186808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.186808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.295993 (E_RNA) where: Base-Base interactions energy: -420.544 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.243 local terms energy: -158.508738 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -568.360571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.360571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.743261 (E_RNA) where: Base-Base interactions energy: -423.375 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.157 local terms energy: -145.212066 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -564.715844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.715844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.104048 (E_RNA) where: Base-Base interactions energy: -422.911 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.003 local terms energy: -142.189518 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -491.633212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.633212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.118328 (E_RNA) where: Base-Base interactions energy: -367.625 where: short stacking energy: -133.391 Base-Backbone interact. energy: -0.013 local terms energy: -125.480410 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -36.850 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: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -474.674578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.674578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.920214 (E_RNA) where: Base-Base interactions energy: -374.504 where: short stacking energy: -125.200 Base-Backbone interact. energy: -0.450 local terms energy: -100.965893 where: bonds (distance) C4'-P energy: -9.741 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -34.013 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: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -490.357233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.357233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.274073 (E_RNA) where: Base-Base interactions energy: -374.610 where: short stacking energy: -139.675 Base-Backbone interact. energy: 0.869 local terms energy: -122.533165 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. 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: -618.616197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.616197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.701067 (E_RNA) where: Base-Base interactions energy: -448.088 where: short stacking energy: -176.212 Base-Backbone interact. energy: -0.001 local terms energy: -170.612066 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -601.337126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.337126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.497234 (E_RNA) where: Base-Base interactions energy: -433.890 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.280 local terms energy: -167.326906 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -596.877608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.877608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.406880 (E_RNA) where: Base-Base interactions energy: -434.552 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.210 local terms energy: -162.644236 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -587.415835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.415835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.102473 (E_RNA) where: Base-Base interactions energy: -427.990 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.124 local terms energy: -159.988998 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -578.205541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.205541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.616068 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.001 local terms energy: -155.513052 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -583.184187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.184187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.477793 (E_RNA) where: Base-Base interactions energy: -438.226 where: short stacking energy: -173.986 Base-Backbone interact. energy: -0.001 local terms energy: -145.251401 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -557.717545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.717545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.928680 (E_RNA) where: Base-Base interactions energy: -414.972 where: short stacking energy: -157.973 Base-Backbone interact. energy: 0.417 local terms energy: -143.373457 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -518.836494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.836494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.373096 (E_RNA) where: Base-Base interactions energy: -384.658 where: short stacking energy: -142.898 Base-Backbone interact. energy: -1.399 local terms energy: -135.316465 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -481.133083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.133083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.391686 (E_RNA) where: Base-Base interactions energy: -355.021 where: short stacking energy: -129.032 Base-Backbone interact. energy: -0.066 local terms energy: -131.304130 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -491.032651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.032651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.122557 (E_RNA) where: Base-Base interactions energy: -373.948 where: short stacking energy: -139.697 Base-Backbone interact. energy: 2.257 local terms energy: -121.431179 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -35.687 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: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -600.966634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.966634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.204049 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.282 local terms energy: -169.021356 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -596.781049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.781049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.140423 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.001 local terms energy: -166.668008 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.350 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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -593.823002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.823002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.236037 (E_RNA) where: Base-Base interactions energy: -443.013 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.156 local terms energy: -151.066474 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -586.725152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.725152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.957513 (E_RNA) where: Base-Base interactions energy: -434.068 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.002 local terms energy: -152.887253 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -574.134041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.008036 (E_RNA) where: Base-Base interactions energy: -429.356 where: short stacking energy: -170.236 Base-Backbone interact. energy: -0.855 local terms energy: -144.796866 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -46.837 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: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -569.305544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.305544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.621275 (E_RNA) where: Base-Base interactions energy: -430.385 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.001 local terms energy: -139.236059 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -556.307462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.307462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.329785 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.314 local terms energy: -142.858678 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -500.766826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.766826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.934019 (E_RNA) where: Base-Base interactions energy: -369.707 where: short stacking energy: -133.375 Base-Backbone interact. energy: 0.007 local terms energy: -133.234260 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -486.688123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.688123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.512762 (E_RNA) where: Base-Base interactions energy: -360.497 where: short stacking energy: -135.279 Base-Backbone interact. energy: -1.405 local terms energy: -127.610204 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -37.037 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: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -494.649388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.649388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.145604 (E_RNA) where: Base-Base interactions energy: -378.060 where: short stacking energy: -132.361 Base-Backbone interact. energy: -0.478 local terms energy: -121.607930 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -610.683849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.683849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.831738 (E_RNA) where: Base-Base interactions energy: -445.394 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.003 local terms energy: -165.434524 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -594.726278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.761510 (E_RNA) where: Base-Base interactions energy: -432.966 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.004 local terms energy: -161.791716 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -607.012738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.012738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.225851 (E_RNA) where: Base-Base interactions energy: -445.743 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.000 local terms energy: -161.482879 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -579.224531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.224531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.419223 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.004 local terms energy: -146.646622 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -577.313727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.313727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.918609 (E_RNA) where: Base-Base interactions energy: -421.973 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.377 local terms energy: -156.477307 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -572.023625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.023625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.441360 (E_RNA) where: Base-Base interactions energy: -425.876 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.002 local terms energy: -146.563446 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -569.020098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.020098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.514204 (E_RNA) where: Base-Base interactions energy: -425.850 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.004 local terms energy: -143.660087 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -48.315 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: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -502.458284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.458284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.684468 (E_RNA) where: Base-Base interactions energy: -374.214 where: short stacking energy: -138.278 Base-Backbone interact. energy: -0.119 local terms energy: -130.352210 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -489.259256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.259256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.143296 (E_RNA) where: Base-Base interactions energy: -357.702 where: short stacking energy: -135.628 Base-Backbone interact. energy: 0.140 local terms energy: -132.581671 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -475.019893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.019893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.795378 (E_RNA) where: Base-Base interactions energy: -350.428 where: short stacking energy: -123.443 Base-Backbone interact. energy: -0.630 local terms energy: -129.738037 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -37.977 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: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -608.042829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.042829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.942037 (E_RNA) where: Base-Base interactions energy: -441.182 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.002 local terms energy: -167.757329 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -52.027 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: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -601.107959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.107959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.345697 (E_RNA) where: Base-Base interactions energy: -433.303 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.001 local terms energy: -168.041604 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -52.562 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: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -602.854287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.854287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.322341 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.284 local terms energy: -162.622185 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -589.352819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.352819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.422562 (E_RNA) where: Base-Base interactions energy: -447.234 where: short stacking energy: -176.038 Base-Backbone interact. energy: -0.002 local terms energy: -142.186633 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -578.562659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.562659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.920444 (E_RNA) where: Base-Base interactions energy: -416.940 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.292 local terms energy: -161.689103 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.376 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: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -573.246044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.246044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.768266 (E_RNA) where: Base-Base interactions energy: -429.201 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.023 local terms energy: -144.544101 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -49.077 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: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -560.223931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.223931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.114362 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.010 local terms energy: -151.943225 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -498.067189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.067189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.598622 (E_RNA) where: Base-Base interactions energy: -367.588 where: short stacking energy: -133.821 Base-Backbone interact. energy: -0.032 local terms energy: -132.978525 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -39.655 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: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -466.279665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.279665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.110763 (E_RNA) where: Base-Base interactions energy: -347.303 where: short stacking energy: -118.744 Base-Backbone interact. energy: -0.818 local terms energy: -126.989775 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 8.831 (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: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -483.704705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.704705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.143161 (E_RNA) where: Base-Base interactions energy: -361.226 where: short stacking energy: -125.728 Base-Backbone interact. energy: 0.588 local terms energy: -128.505349 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -32.944 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: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -609.048115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.048115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.144327 (E_RNA) where: Base-Base interactions energy: -436.401 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.281 local terms energy: -172.462629 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -605.291551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.291551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.523317 (E_RNA) where: Base-Base interactions energy: -446.384 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.000 local terms energy: -159.138504 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -52.716 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: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -598.300614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.300614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.889827 (E_RNA) where: Base-Base interactions energy: -437.816 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.002 local terms energy: -161.072085 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -595.988713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.988713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.401275 (E_RNA) where: Base-Base interactions energy: -436.768 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.002 local terms energy: -159.630777 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -48.476 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: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -582.345797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.345797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.497938 (E_RNA) where: Base-Base interactions energy: -432.901 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.321 local terms energy: -149.275920 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -48.758 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: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -568.100397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.100397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.229915 (E_RNA) where: Base-Base interactions energy: -425.509 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.006 local terms energy: -142.715093 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -558.902633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.902633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.586919 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.005 local terms energy: -141.956724 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -51.556 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: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -507.840335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.840335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.661540 (E_RNA) where: Base-Base interactions energy: -385.041 where: short stacking energy: -145.221 Base-Backbone interact. energy: -0.469 local terms energy: -131.151610 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 8.821 (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: 361 Temperature: 1.300000 Total energy: -508.018536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.018536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.000620 (E_RNA) where: Base-Base interactions energy: -378.071 where: short stacking energy: -136.815 Base-Backbone interact. energy: -0.544 local terms energy: -131.385069 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -37.619 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: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -483.118312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.118312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.935186 (E_RNA) where: Base-Base interactions energy: -354.115 where: short stacking energy: -126.935 Base-Backbone interact. energy: 0.016 local terms energy: -132.835713 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -37.382 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: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -606.643650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.643650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.871881 (E_RNA) where: Base-Base interactions energy: -447.847 where: short stacking energy: -174.443 Base-Backbone interact. energy: -0.001 local terms energy: -159.023508 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -52.720 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: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -609.017948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.017948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.426647 (E_RNA) where: Base-Base interactions energy: -443.223 where: short stacking energy: -174.147 Base-Backbone interact. energy: -0.001 local terms energy: -166.202394 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -595.871922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.128071 (E_RNA) where: Base-Base interactions energy: -438.319 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.000 local terms energy: -157.809204 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -588.557064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.557064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.129429 (E_RNA) where: Base-Base interactions energy: -434.276 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.024 local terms energy: -154.829380 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -577.946337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.946337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.500020 (E_RNA) where: Base-Base interactions energy: -425.580 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.006 local terms energy: -155.384428 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -571.661431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.661431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.788591 (E_RNA) where: Base-Base interactions energy: -426.975 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.077 local terms energy: -144.736147 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -565.169326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.169326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.007446 (E_RNA) where: Base-Base interactions energy: -413.910 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.001 local terms energy: -152.096455 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.278 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -482.942283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.942283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.849751 (E_RNA) where: Base-Base interactions energy: -374.846 where: short stacking energy: -126.875 Base-Backbone interact. energy: -0.139 local terms energy: -110.864725 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -495.030719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.030719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.144406 (E_RNA) where: Base-Base interactions energy: -372.986 where: short stacking energy: -139.033 Base-Backbone interact. energy: 0.153 local terms energy: -123.311445 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -32.433 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: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -486.346244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.346244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.110171 (E_RNA) where: Base-Base interactions energy: -378.304 where: short stacking energy: -128.439 Base-Backbone interact. energy: -0.097 local terms energy: -111.708312 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -33.956 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: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -610.263956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.263956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.739073 (E_RNA) where: Base-Base interactions energy: -437.271 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.630 local terms energy: -172.837254 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -605.736050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.736050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.999088 (E_RNA) where: Base-Base interactions energy: -442.687 where: short stacking energy: -169.429 Base-Backbone interact. energy: -0.631 local terms energy: -162.681511 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -593.422140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.422140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.573923 (E_RNA) where: Base-Base interactions energy: -433.920 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.157 local terms energy: -160.496895 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -591.240226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.240226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.782916 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.002 local terms energy: -156.657878 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -578.660004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.660004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.288751 (E_RNA) where: Base-Base interactions energy: -420.727 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.004 local terms energy: -158.558573 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -48.749 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: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -573.787451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.138675 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -171.092 Base-Backbone interact. energy: -0.134 local terms energy: -151.471235 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -567.006468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.006468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.591313 (E_RNA) where: Base-Base interactions energy: -407.534 where: short stacking energy: -155.348 Base-Backbone interact. energy: -0.296 local terms energy: -160.925773 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -484.602311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.602311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.380975 (E_RNA) where: Base-Base interactions energy: -374.716 where: short stacking energy: -124.704 Base-Backbone interact. energy: -0.247 local terms energy: -112.417705 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -31.658 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: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -480.052727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.052727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.167886 (E_RNA) where: Base-Base interactions energy: -360.836 where: short stacking energy: -129.993 Base-Backbone interact. energy: 0.799 local terms energy: -122.130211 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -488.292459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.292459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.244986 (E_RNA) where: Base-Base interactions energy: -375.751 where: short stacking energy: -137.519 Base-Backbone interact. energy: 0.142 local terms energy: -114.635929 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -607.082222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.082222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.446527 (E_RNA) where: Base-Base interactions energy: -442.965 where: short stacking energy: -173.677 Base-Backbone interact. energy: -0.009 local terms energy: -164.472265 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -597.777985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.777985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.012104 (E_RNA) where: Base-Base interactions energy: -438.479 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.156 local terms energy: -159.377344 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -598.137583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.137583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.368389 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.157 local terms energy: -168.700415 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -49.813 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: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -589.542179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.542179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.838671 (E_RNA) where: Base-Base interactions energy: -434.424 where: short stacking energy: -170.634 Base-Backbone interact. energy: -0.002 local terms energy: -155.412900 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -51.236 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: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -577.763523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.763523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.211545 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.044 local terms energy: -151.978935 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -569.514306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.514306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.053927 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.003 local terms energy: -139.691578 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -559.295476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.295476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.854317 (E_RNA) where: Base-Base interactions energy: -403.556 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.019 local terms energy: -157.353190 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -482.471100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.471100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.622142 (E_RNA) where: Base-Base interactions energy: -371.740 where: short stacking energy: -131.272 Base-Backbone interact. energy: -0.138 local terms energy: -113.443408 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -504.530798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.530798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.943785 (E_RNA) where: Base-Base interactions energy: -380.264 where: short stacking energy: -136.628 Base-Backbone interact. energy: 0.430 local terms energy: -129.109412 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -35.416 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: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -466.805102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.805102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.259161 (E_RNA) where: Base-Base interactions energy: -354.272 where: short stacking energy: -133.371 Base-Backbone interact. energy: 0.421 local terms energy: -118.408507 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 5.454 (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: 365 Temperature: 0.900000 Total energy: -610.083888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.083888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.183509 (E_RNA) where: Base-Base interactions energy: -451.732 where: short stacking energy: -172.235 Base-Backbone interact. energy: -0.001 local terms energy: -158.450793 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -598.027813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.027813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.096827 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -164.224 Base-Backbone interact. energy: -0.001 local terms energy: -158.848197 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -590.235845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.235845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.484747 (E_RNA) where: Base-Base interactions energy: -431.581 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.291 local terms energy: -158.613126 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -593.277220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.277220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.758276 (E_RNA) where: Base-Base interactions energy: -446.035 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.001 local terms energy: -148.142732 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -592.193502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.193502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.613583 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.574 local terms energy: -157.137950 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.513 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: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -580.216214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.216214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.454102 (E_RNA) where: Base-Base interactions energy: -424.803 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.000 local terms energy: -155.650846 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -565.779378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.779378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.521052 (E_RNA) where: Base-Base interactions energy: -417.100 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.006 local terms energy: -149.415457 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -507.445948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.445948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.453228 (E_RNA) where: Base-Base interactions energy: -386.549 where: short stacking energy: -146.820 Base-Backbone interact. energy: 5.770 local terms energy: -128.674211 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -473.893812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.893812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.427074 (E_RNA) where: Base-Base interactions energy: -366.380 where: short stacking energy: -130.197 Base-Backbone interact. energy: -0.450 local terms energy: -111.596713 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -480.822612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.822612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.997126 (E_RNA) where: Base-Base interactions energy: -363.287 where: short stacking energy: -126.211 Base-Backbone interact. energy: -0.806 local terms energy: -120.903899 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 4.175 (S_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: -605.118476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.118476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.232436 (E_RNA) where: Base-Base interactions energy: -447.538 where: short stacking energy: -173.417 Base-Backbone interact. energy: -0.042 local terms energy: -157.653311 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -607.113011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.113011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.744309 (E_RNA) where: Base-Base interactions energy: -440.269 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.123 local terms energy: -167.352578 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -52.782 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: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -599.072350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.072350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.380581 (E_RNA) where: Base-Base interactions energy: -444.641 where: short stacking energy: -173.509 Base-Backbone interact. energy: -0.314 local terms energy: -154.426332 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -588.229983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.229983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.434593 (E_RNA) where: Base-Base interactions energy: -435.306 where: short stacking energy: -171.255 Base-Backbone interact. energy: -0.002 local terms energy: -153.126328 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -580.374078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.374078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.825219 (E_RNA) where: Base-Base interactions energy: -418.748 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.001 local terms energy: -162.076269 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -51.986 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: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -571.453115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.453115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.981622 (E_RNA) where: Base-Base interactions energy: -422.469 where: short stacking energy: -159.699 Base-Backbone interact. energy: 0.790 local terms energy: -151.783396 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -553.703538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.703538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.359427 (E_RNA) where: Base-Base interactions energy: -411.374 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.004 local terms energy: -142.982144 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -46.712 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: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -517.605449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.605449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.393436 (E_RNA) where: Base-Base interactions energy: -385.378 where: short stacking energy: -140.345 Base-Backbone interact. energy: 0.695 local terms energy: -134.709996 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -40.953 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: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -494.984029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.984029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.788375 (E_RNA) where: Base-Base interactions energy: -376.427 where: short stacking energy: -132.755 Base-Backbone interact. energy: -0.363 local terms energy: -118.998658 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -32.759 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: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -467.142495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.142495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.389384 (E_RNA) where: Base-Base interactions energy: -348.301 where: short stacking energy: -127.140 Base-Backbone interact. energy: -0.113 local terms energy: -123.975641 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -601.768817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.768817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.071078 (E_RNA) where: Base-Base interactions energy: -437.723 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.041 local terms energy: -164.306841 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -600.481704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.481704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.867360 (E_RNA) where: Base-Base interactions energy: -438.185 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.041 local terms energy: -163.246760 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -594.672167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.672167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.887922 (E_RNA) where: Base-Base interactions energy: -437.302 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.279 local terms energy: -157.306242 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -589.448676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.448676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.838013 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.004 local terms energy: -155.560732 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -582.645661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.645661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.834293 (E_RNA) where: Base-Base interactions energy: -430.703 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.001 local terms energy: -152.130346 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -566.993702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.993702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.188998 (E_RNA) where: Base-Base interactions energy: -411.294 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.159 local terms energy: -156.013215 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -551.148131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.148131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.877902 (E_RNA) where: Base-Base interactions energy: -414.873 where: short stacking energy: -157.791 Base-Backbone interact. energy: 4.548 local terms energy: -141.552373 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -44.862 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: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -513.869527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.869527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.924123 (E_RNA) where: Base-Base interactions energy: -393.535 where: short stacking energy: -143.771 Base-Backbone interact. energy: -0.344 local terms energy: -122.045695 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -36.382 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: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -506.431343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.431343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.380588 (E_RNA) where: Base-Base interactions energy: -374.765 where: short stacking energy: -139.139 Base-Backbone interact. energy: -0.171 local terms energy: -133.445122 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 1.949 (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: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -434.301287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.301287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.419861 (E_RNA) where: Base-Base interactions energy: -329.444 where: short stacking energy: -114.290 Base-Backbone interact. energy: 1.369 local terms energy: -110.345358 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -30.169 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: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -606.616252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.616252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.841348 (E_RNA) where: Base-Base interactions energy: -444.508 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.000 local terms energy: -162.333038 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -602.697405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.697405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.871332 (E_RNA) where: Base-Base interactions energy: -442.905 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.123 local terms energy: -159.842584 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -590.810586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.810586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.309500 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.042 local terms energy: -155.917530 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -592.912588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.912588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.171593 (E_RNA) where: Base-Base interactions energy: -433.762 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.001 local terms energy: -159.408745 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -576.578011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.578011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.338121 (E_RNA) where: Base-Base interactions energy: -419.320 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -159.695468 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -576.386117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.386117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.066788 (E_RNA) where: Base-Base interactions energy: -429.821 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.000 local terms energy: -147.245266 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -49.665 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: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -558.004966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.004966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.327490 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.000 local terms energy: -141.570373 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -521.717513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.717513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.189326 (E_RNA) where: Base-Base interactions energy: -392.109 where: short stacking energy: -135.922 Base-Backbone interact. energy: 0.500 local terms energy: -130.580338 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -511.518459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.518459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.704733 (E_RNA) where: Base-Base interactions energy: -391.170 where: short stacking energy: -150.081 Base-Backbone interact. energy: 1.051 local terms energy: -124.585215 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -35.529 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: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -484.676076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.676076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.456663 (E_RNA) where: Base-Base interactions energy: -360.239 where: short stacking energy: -136.559 Base-Backbone interact. energy: 3.307 local terms energy: -137.525322 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 9.781 (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: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -607.749597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.749597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.918417 (E_RNA) where: Base-Base interactions energy: -441.633 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.000 local terms energy: -166.284929 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -601.417195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.417195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.796861 (E_RNA) where: Base-Base interactions energy: -438.010 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.002 local terms energy: -163.784422 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -603.246391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.246391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.702698 (E_RNA) where: Base-Base interactions energy: -440.896 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.001 local terms energy: -162.806061 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -580.645041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.645041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.119169 (E_RNA) where: Base-Base interactions energy: -419.502 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.014 local terms energy: -161.713231 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -586.779378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.779378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.022888 (E_RNA) where: Base-Base interactions energy: -430.673 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.001 local terms energy: -156.348425 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -556.681880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.681880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.838764 (E_RNA) where: Base-Base interactions energy: -411.066 where: short stacking energy: -159.487 Base-Backbone interact. energy: 2.980 local terms energy: -148.753648 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -576.840456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.840456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.723073 (E_RNA) where: Base-Base interactions energy: -418.247 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.003 local terms energy: -159.472945 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -49.920 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: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -521.034158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.034158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.922665 (E_RNA) where: Base-Base interactions energy: -390.148 where: short stacking energy: -148.873 Base-Backbone interact. energy: 5.317 local terms energy: -139.092405 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 2.889 (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: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -495.272937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.272937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.607432 (E_RNA) where: Base-Base interactions energy: -369.857 where: short stacking energy: -135.510 Base-Backbone interact. energy: 1.513 local terms energy: -130.263511 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -38.487 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: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -465.818865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.818865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.532670 (E_RNA) where: Base-Base interactions energy: -345.658 where: short stacking energy: -132.353 Base-Backbone interact. energy: -0.409 local terms energy: -127.465218 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 7.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -604.128193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.128193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.219297 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.239 local terms energy: -164.465319 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -600.161845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.161845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.300402 (E_RNA) where: Base-Base interactions energy: -435.534 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.013 local terms energy: -164.753605 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -591.146331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.146331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.636605 (E_RNA) where: Base-Base interactions energy: -427.629 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.003 local terms energy: -164.230076 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -578.019879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.019879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.380861 (E_RNA) where: Base-Base interactions energy: -424.836 where: short stacking energy: -153.691 Base-Backbone interact. energy: -0.021 local terms energy: -154.906856 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -584.869651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.869651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.305572 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.002 local terms energy: -161.279566 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -564.532984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.532984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.281634 (E_RNA) where: Base-Base interactions energy: -415.998 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.001 local terms energy: -149.282680 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -48.894 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: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -568.322506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.322506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.739196 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.152 local terms energy: -145.620004 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -523.833607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.833607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.573332 (E_RNA) where: Base-Base interactions energy: -388.824 where: short stacking energy: -140.216 Base-Backbone interact. energy: -0.498 local terms energy: -135.251411 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -39.218 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: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -467.926394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.926394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.514990 (E_RNA) where: Base-Base interactions energy: -357.721 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.294 local terms energy: -121.499621 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 11.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -506.387581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.387581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.411721 (E_RNA) where: Base-Base interactions energy: -382.013 where: short stacking energy: -141.118 Base-Backbone interact. energy: 0.873 local terms energy: -126.272129 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -604.352997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.352997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.578839 (E_RNA) where: Base-Base interactions energy: -439.923 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.041 local terms energy: -164.614830 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -605.271882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.271882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.801229 (E_RNA) where: Base-Base interactions energy: -436.830 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.241 local terms energy: -168.730868 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -585.016758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.016758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.315350 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.001 local terms energy: -164.263444 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -596.649275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.649275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.791578 (E_RNA) where: Base-Base interactions energy: -438.342 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.000 local terms energy: -158.449575 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -575.806695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.806695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.162438 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.013 local terms energy: -155.370781 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.741 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: 371 Temperature: 1.150000 Total energy: -582.941845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.941845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.168343 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.055 local terms energy: -151.949777 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -567.986418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.986418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.355736 (E_RNA) where: Base-Base interactions energy: -411.707 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.000 local terms energy: -156.648377 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -480.495192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.495192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.349123 (E_RNA) where: Base-Base interactions energy: -358.549 where: short stacking energy: -127.239 Base-Backbone interact. energy: 0.520 local terms energy: -126.320318 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -39.243 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: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -513.845321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.845321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.803307 (E_RNA) where: Base-Base interactions energy: -388.109 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.286 local terms energy: -126.408016 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -38.467 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: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -504.045468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.045468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.490546 (E_RNA) where: Base-Base interactions energy: -388.165 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.213 local terms energy: -119.112594 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -21.831 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: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -605.656366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.656366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.000023 (E_RNA) where: Base-Base interactions energy: -442.359 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.001 local terms energy: -163.639687 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -597.967689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.967689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.235426 (E_RNA) where: Base-Base interactions energy: -428.695 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.302 local terms energy: -169.238530 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -595.091231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.091231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.352115 (E_RNA) where: Base-Base interactions energy: -435.219 where: short stacking energy: -165.639 Base-Backbone interact. energy: 0.228 local terms energy: -160.361662 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -50.669 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: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -596.756196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.756196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.176700 (E_RNA) where: Base-Base interactions energy: -438.815 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.488 local terms energy: -157.874317 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -583.322895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.322895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.936163 (E_RNA) where: Base-Base interactions energy: -429.362 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.001 local terms energy: -154.747818 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -567.944941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.944941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.257096 (E_RNA) where: Base-Base interactions energy: -419.919 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.001 local terms energy: -148.336687 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -565.890387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.890387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.113269 (E_RNA) where: Base-Base interactions energy: -414.254 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.001 local terms energy: -151.858589 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -478.946601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.946601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.800072 (E_RNA) where: Base-Base interactions energy: -359.811 where: short stacking energy: -135.087 Base-Backbone interact. energy: -0.257 local terms energy: -121.731835 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -35.267 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: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -489.158787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.158787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.655133 (E_RNA) where: Base-Base interactions energy: -359.839 where: short stacking energy: -134.102 Base-Backbone interact. energy: -0.269 local terms energy: -134.547273 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 5.496 (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: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -503.401374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.401374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.079509 (E_RNA) where: Base-Base interactions energy: -376.218 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.872 local terms energy: -129.989694 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -39.214 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: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -605.938660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.938660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.395310 (E_RNA) where: Base-Base interactions energy: -438.880 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.123 local terms energy: -167.391966 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -602.536085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.536085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.282839 (E_RNA) where: Base-Base interactions energy: -434.412 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.001 local terms energy: -168.869927 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -50.799 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: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -603.856825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.856825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.086385 (E_RNA) where: Base-Base interactions energy: -438.232 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.001 local terms energy: -165.853119 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -49.127 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: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -588.890439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.890439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.204117 (E_RNA) where: Base-Base interactions energy: -426.812 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.001 local terms energy: -162.391111 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -48.677 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: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -592.843318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.843318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.030376 (E_RNA) where: Base-Base interactions energy: -424.857 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.002 local terms energy: -168.171036 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -575.563275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.563275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.876344 (E_RNA) where: Base-Base interactions energy: -418.792 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.001 local terms energy: -157.587134 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -569.544129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.544129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.260378 (E_RNA) where: Base-Base interactions energy: -412.351 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.491 local terms energy: -157.418179 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -506.655458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.655458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.223964 (E_RNA) where: Base-Base interactions energy: -372.079 where: short stacking energy: -141.127 Base-Backbone interact. energy: -0.690 local terms energy: -135.454557 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -470.614408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.614408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.368989 (E_RNA) where: Base-Base interactions energy: -356.904 where: short stacking energy: -136.057 Base-Backbone interact. energy: -0.472 local terms energy: -115.993311 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -35.691 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: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -492.244815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.244815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.032088 (E_RNA) where: Base-Base interactions energy: -384.198 where: short stacking energy: -140.992 Base-Backbone interact. energy: -0.104 local terms energy: -110.730245 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -35.735 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: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -608.398993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.398993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.659734 (E_RNA) where: Base-Base interactions energy: -442.632 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.042 local terms energy: -166.432645 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -604.061560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.061560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.164586 (E_RNA) where: Base-Base interactions energy: -438.224 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.000 local terms energy: -165.940052 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -600.178544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.178544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.397072 (E_RNA) where: Base-Base interactions energy: -439.572 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.006 local terms energy: -160.819496 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -592.797027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.797027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501678 (E_RNA) where: Base-Base interactions energy: -443.399 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.599 local terms energy: -149.503096 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -588.330655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.330655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.472463 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.002 local terms energy: -153.962736 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -579.521280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.521280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.637636 (E_RNA) where: Base-Base interactions energy: -437.020 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.001 local terms energy: -142.616475 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -569.365495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.365495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.752245 (E_RNA) where: Base-Base interactions energy: -418.254 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.002 local terms energy: -151.495394 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -495.969751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.969751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.626932 (E_RNA) where: Base-Base interactions energy: -382.289 where: short stacking energy: -139.662 Base-Backbone interact. energy: -0.035 local terms energy: -115.303339 where: bonds (distance) C4'-P energy: -6.745 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -506.393243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.393243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.180093 (E_RNA) where: Base-Base interactions energy: -380.522 where: short stacking energy: -139.874 Base-Backbone interact. energy: -0.840 local terms energy: -128.818448 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -37.170 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: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -448.101646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.101646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.778746 (E_RNA) where: Base-Base interactions energy: -338.046 where: short stacking energy: -113.688 Base-Backbone interact. energy: 1.050 local terms energy: -114.782821 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -33.073 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: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -602.635149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.635149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.465433 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -164.543 Base-Backbone interact. energy: -0.001 local terms energy: -171.689792 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -51.772 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: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -601.682216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.682216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.154137 (E_RNA) where: Base-Base interactions energy: -439.358 where: short stacking energy: -174.993 Base-Backbone interact. energy: -0.001 local terms energy: -163.462040 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -591.127277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.127277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.475617 (E_RNA) where: Base-Base interactions energy: -432.495 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.240 local terms energy: -158.740418 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -592.948766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.948766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.316311 (E_RNA) where: Base-Base interactions energy: -433.449 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.041 local terms energy: -159.825967 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -49.750 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: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -574.495062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.495062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395281 (E_RNA) where: Base-Base interactions energy: -418.425 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.002 local terms energy: -156.968438 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -48.147 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: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -594.455163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.455163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.032406 (E_RNA) where: Base-Base interactions energy: -433.820 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.005 local terms energy: -161.622774 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -568.057989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.057989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451635 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.004 local terms energy: -146.432166 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -511.365614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.365614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.671611 (E_RNA) where: Base-Base interactions energy: -383.312 where: short stacking energy: -138.645 Base-Backbone interact. energy: -0.627 local terms energy: -128.732969 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -38.428 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: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -495.186335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.186335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.247779 (E_RNA) where: Base-Base interactions energy: -376.512 where: short stacking energy: -128.914 Base-Backbone interact. energy: 2.968 local terms energy: -124.703906 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -463.947699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.947699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.356361 (E_RNA) where: Base-Base interactions energy: -347.350 where: short stacking energy: -125.144 Base-Backbone interact. energy: 5.505 local terms energy: -124.511386 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -607.153091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.153091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.275881 (E_RNA) where: Base-Base interactions energy: -432.650 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.123 local terms energy: -174.503600 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -604.906338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.906338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.026235 (E_RNA) where: Base-Base interactions energy: -445.049 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.001 local terms energy: -159.976511 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -591.825472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.151321 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.004 local terms energy: -159.362615 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -587.146880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.146880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.539264 (E_RNA) where: Base-Base interactions energy: -430.646 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.004 local terms energy: -156.889555 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -581.602411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.602411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.916957 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.290 local terms energy: -150.437520 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -569.365449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.365449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.227813 (E_RNA) where: Base-Base interactions energy: -421.079 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.019 local terms energy: -149.247923 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -565.852009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.852009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.190515 (E_RNA) where: Base-Base interactions energy: -411.586 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.003 local terms energy: -154.601318 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -50.172 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: 376 Temperature: 1.250000 Total energy: -498.875947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.875947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.411236 (E_RNA) where: Base-Base interactions energy: -381.321 where: short stacking energy: -144.908 Base-Backbone interact. energy: -0.319 local terms energy: -120.771449 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -35.763 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -469.595505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.595505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.020482 (E_RNA) where: Base-Base interactions energy: -364.434 where: short stacking energy: -132.228 Base-Backbone interact. energy: 1.566 local terms energy: -109.152466 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -34.706 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: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -493.031185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.031185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.616290 (E_RNA) where: Base-Base interactions energy: -354.231 where: short stacking energy: -130.059 Base-Backbone interact. energy: -0.355 local terms energy: -139.030368 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -36.111 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: 377 Temperature: 0.900000 Total energy: -607.083193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.083193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.220053 (E_RNA) where: Base-Base interactions energy: -447.090 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.001 local terms energy: -160.129116 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -606.789305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.789305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.135942 (E_RNA) where: Base-Base interactions energy: -441.971 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.042 local terms energy: -165.123114 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -587.724155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.724155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.410496 (E_RNA) where: Base-Base interactions energy: -430.167 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.001 local terms energy: -158.241840 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -50.164 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: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -596.073418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.073418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.223174 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -165.197 Base-Backbone interact. energy: -1.280 local terms energy: -164.107005 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -573.130706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.130706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.431362 (E_RNA) where: Base-Base interactions energy: -413.492 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.001 local terms energy: -159.938262 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -568.064975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.064975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.796269 (E_RNA) where: Base-Base interactions energy: -414.779 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.135 local terms energy: -153.882115 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -50.790 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: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -567.389659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.389659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.513826 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.006 local terms energy: -149.798048 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -485.495074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.495074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.235317 (E_RNA) where: Base-Base interactions energy: -364.826 where: short stacking energy: -129.900 Base-Backbone interact. energy: -0.521 local terms energy: -122.888904 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -35.793 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: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -448.462381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.462381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.889246 (E_RNA) where: Base-Base interactions energy: -328.747 where: short stacking energy: -116.923 Base-Backbone interact. energy: -1.034 local terms energy: -122.107712 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -493.138531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.138531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.280793 (E_RNA) where: Base-Base interactions energy: -381.786 where: short stacking energy: -136.342 Base-Backbone interact. energy: 1.545 local terms energy: -116.039107 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -40.608 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: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -601.222950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.222950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.387033 (E_RNA) where: Base-Base interactions energy: -440.667 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.002 local terms energy: -160.718394 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -599.867114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.867114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.052408 (E_RNA) where: Base-Base interactions energy: -435.807 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.043 local terms energy: -164.202181 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -49.529 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: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -593.882471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.882471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.395471 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.006 local terms energy: -164.171921 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -51.007 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: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -590.202321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.202321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.822145 (E_RNA) where: Base-Base interactions energy: -430.218 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.002 local terms energy: -160.601965 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -577.022005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.022005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.113839 (E_RNA) where: Base-Base interactions energy: -428.942 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.156 local terms energy: -148.015460 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -45.998 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: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -571.835676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.835676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.121298 (E_RNA) where: Base-Base interactions energy: -426.420 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.000 local terms energy: -145.701316 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -570.401186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.401186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.659193 (E_RNA) where: Base-Base interactions energy: -418.198 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.007 local terms energy: -152.454190 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -482.107779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.107779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.259597 (E_RNA) where: Base-Base interactions energy: -365.476 where: short stacking energy: -132.444 Base-Backbone interact. energy: -0.286 local terms energy: -118.497926 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -29.641 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: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -500.340739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.340739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.926032 (E_RNA) where: Base-Base interactions energy: -364.524 where: short stacking energy: -139.177 Base-Backbone interact. energy: 1.299 local terms energy: -143.701329 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -429.465819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.465819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.255341 (E_RNA) where: Base-Base interactions energy: -323.970 where: short stacking energy: -120.364 Base-Backbone interact. energy: 1.648 local terms energy: -111.933485 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -610.477865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.477865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.016533 (E_RNA) where: Base-Base interactions energy: -446.193 where: short stacking energy: -174.991 Base-Backbone interact. energy: -0.003 local terms energy: -164.820057 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -605.392785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.392785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.747025 (E_RNA) where: Base-Base interactions energy: -440.117 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.001 local terms energy: -165.629892 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -50.872 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: 379 Temperature: 1.000000 Total energy: -585.733034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.733034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.805015 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.161 local terms energy: -158.125240 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -582.495365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.495365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.927663 (E_RNA) where: Base-Base interactions energy: -430.941 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.005 local terms energy: -151.982332 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -572.153298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.153298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.623445 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.004 local terms energy: -141.780266 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -575.192602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.192602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.804304 (E_RNA) where: Base-Base interactions energy: -429.309 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.397 local terms energy: -146.099068 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -559.697875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.697875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.999842 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.002 local terms energy: -142.166979 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -518.328700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.328700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.118355 (E_RNA) where: Base-Base interactions energy: -384.816 where: short stacking energy: -141.268 Base-Backbone interact. energy: 1.500 local terms energy: -135.801617 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -37.351 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: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -500.172204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.172204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.884539 (E_RNA) where: Base-Base interactions energy: -368.714 where: short stacking energy: -130.471 Base-Backbone interact. energy: 0.979 local terms energy: -133.149423 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -422.109490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.109490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.959216 (E_RNA) where: Base-Base interactions energy: -323.753 where: short stacking energy: -115.895 Base-Backbone interact. energy: 0.970 local terms energy: -105.176185 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 5.850 (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: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -602.528577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.528577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.664315 (E_RNA) where: Base-Base interactions energy: -443.249 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.002 local terms energy: -159.413939 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -607.236838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.236838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.821152 (E_RNA) where: Base-Base interactions energy: -443.590 where: short stacking energy: -170.224 Base-Backbone interact. energy: -0.001 local terms energy: -164.230018 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -597.209980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.209980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.430303 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.001 local terms energy: -158.677740 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -584.567152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.567152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.445664 (E_RNA) where: Base-Base interactions energy: -433.697 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.122 local terms energy: -151.626554 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -49.027 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: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -581.889949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.889949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.766881 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.001 local terms energy: -148.551333 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -574.387828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.387828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.040537 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.123 local terms energy: -157.951931 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -50.275 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: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -560.555303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.555303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.701008 (E_RNA) where: Base-Base interactions energy: -406.063 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.013 local terms energy: -154.625131 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -502.145118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.145118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.050182 (E_RNA) where: Base-Base interactions energy: -375.732 where: short stacking energy: -142.964 Base-Backbone interact. energy: 0.290 local terms energy: -130.608867 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -511.339022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.339022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.579136 (E_RNA) where: Base-Base interactions energy: -383.194 where: short stacking energy: -137.296 Base-Backbone interact. energy: -0.387 local terms energy: -129.134989 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -418.710960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.710960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.400157 (E_RNA) where: Base-Base interactions energy: -314.238 where: short stacking energy: -111.236 Base-Backbone interact. energy: 1.794 local terms energy: -111.956512 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -25.034 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: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -607.601151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.601151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.308831 (E_RNA) where: Base-Base interactions energy: -446.170 where: short stacking energy: -175.746 Base-Backbone interact. energy: -0.001 local terms energy: -162.137918 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -601.787667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.787667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.969460 (E_RNA) where: Base-Base interactions energy: -439.058 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.007 local terms energy: -162.904559 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -596.844718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.844718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.137724 (E_RNA) where: Base-Base interactions energy: -435.164 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.001 local terms energy: -161.972553 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -576.839405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.839405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.868746 (E_RNA) where: Base-Base interactions energy: -429.892 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.023 local terms energy: -147.954070 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -570.684217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.684217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.575416 (E_RNA) where: Base-Base interactions energy: -419.693 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.000 local terms energy: -151.882121 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -574.630944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.630944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.067213 (E_RNA) where: Base-Base interactions energy: -425.921 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.123 local terms energy: -149.022654 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -553.990357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.990357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.271043 (E_RNA) where: Base-Base interactions energy: -415.801 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.186 local terms energy: -138.284741 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -47.904 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: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -515.233982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.233982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.423609 (E_RNA) where: Base-Base interactions energy: -382.005 where: short stacking energy: -148.001 Base-Backbone interact. energy: 4.471 local terms energy: -139.297274 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -508.491337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.491337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.333661 (E_RNA) where: Base-Base interactions energy: -374.310 where: short stacking energy: -141.557 Base-Backbone interact. energy: -0.073 local terms energy: -135.950871 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -413.823134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.823134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.343954 (E_RNA) where: Base-Base interactions energy: -314.793 where: short stacking energy: -109.992 Base-Backbone interact. energy: 4.236 local terms energy: -109.786619 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -29.965 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: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -604.621012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.621012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.884722 (E_RNA) where: Base-Base interactions energy: -431.544 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.007 local terms energy: -173.333644 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -603.475695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.316169 (E_RNA) where: Base-Base interactions energy: -434.217 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.220 local terms energy: -169.878945 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -53.116 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -595.279418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.279418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.586726 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.001 local terms energy: -164.597497 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.483 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: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -588.719805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.719805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.895152 (E_RNA) where: Base-Base interactions energy: -436.311 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.001 local terms energy: -154.952950 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -589.988981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.988981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.350897 (E_RNA) where: Base-Base interactions energy: -433.885 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.001 local terms energy: -156.548015 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -570.991791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.991791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.300822 (E_RNA) where: Base-Base interactions energy: -420.749 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.001 local terms energy: -150.550641 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -554.072510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.072510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.513382 (E_RNA) where: Base-Base interactions energy: -415.945 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.610 local terms energy: -137.958130 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -45.867 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: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -503.150109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.150109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.192003 (E_RNA) where: Base-Base interactions energy: -362.301 where: short stacking energy: -131.704 Base-Backbone interact. energy: -0.430 local terms energy: -143.461566 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -41.117 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: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -524.903151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.903151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.147808 (E_RNA) where: Base-Base interactions energy: -381.324 where: short stacking energy: -143.224 Base-Backbone interact. energy: -1.075 local terms energy: -143.748638 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -42.031 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: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -430.780835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.780835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.341008 (E_RNA) where: Base-Base interactions energy: -314.241 where: short stacking energy: -106.345 Base-Backbone interact. energy: -0.881 local terms energy: -120.219350 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -28.954 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: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -606.273844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.273844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.621669 (E_RNA) where: Base-Base interactions energy: -442.486 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.003 local terms energy: -164.132775 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -597.577013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.577013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.687826 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.052 local terms energy: -158.939365 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -597.694275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.694275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.025927 (E_RNA) where: Base-Base interactions energy: -442.882 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.240 local terms energy: -154.903732 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -583.016759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.016759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.470844 (E_RNA) where: Base-Base interactions energy: -425.627 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.004 local terms energy: -157.839398 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -572.439538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.439538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.145723 (E_RNA) where: Base-Base interactions energy: -426.668 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.001 local terms energy: -146.476950 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -562.578906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.578906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.621334 (E_RNA) where: Base-Base interactions energy: -403.062 where: short stacking energy: -152.620 Base-Backbone interact. energy: -0.059 local terms energy: -160.499897 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -46.968 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: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -562.793306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.793306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.195637 (E_RNA) where: Base-Base interactions energy: -410.011 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.011 local terms energy: -153.173199 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -524.395697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.395697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.371419 (E_RNA) where: Base-Base interactions energy: -389.538 where: short stacking energy: -144.190 Base-Backbone interact. energy: -0.481 local terms energy: -137.352092 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -39.855 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: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -499.941962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.941962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.868971 (E_RNA) where: Base-Base interactions energy: -374.329 where: short stacking energy: -141.842 Base-Backbone interact. energy: -1.178 local terms energy: -129.951029 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -424.320751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.320751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.475849 (E_RNA) where: Base-Base interactions energy: -322.713 where: short stacking energy: -107.117 Base-Backbone interact. energy: -0.105 local terms energy: -107.657905 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -602.952898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.952898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.341156 (E_RNA) where: Base-Base interactions energy: -444.442 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.001 local terms energy: -158.897599 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -594.536386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.536386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.700375 (E_RNA) where: Base-Base interactions energy: -435.960 where: short stacking energy: -163.728 Base-Backbone interact. energy: 0.535 local terms energy: -159.275934 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.038 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: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -592.460150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.460150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.732275 (E_RNA) where: Base-Base interactions energy: -432.935 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.003 local terms energy: -159.794656 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -587.338731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.338731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.624418 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.004 local terms energy: -148.887279 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -583.375177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.375177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.492956 (E_RNA) where: Base-Base interactions energy: -426.252 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.042 local terms energy: -157.199472 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -557.048811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.048811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.397380 (E_RNA) where: Base-Base interactions energy: -407.276 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.291 local terms energy: -149.830510 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -47.758 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: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -557.294506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.294506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.868964 (E_RNA) where: Base-Base interactions energy: -406.189 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.060 local terms energy: -151.620230 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -522.718879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.718879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.345126 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -143.892 Base-Backbone interact. energy: -0.298 local terms energy: -124.543976 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -40.806 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: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -511.154736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.154736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.806122 (E_RNA) where: Base-Base interactions energy: -385.092 where: short stacking energy: -145.438 Base-Backbone interact. energy: 0.747 local terms energy: -129.587706 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -440.205006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.205006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.068989 (E_RNA) where: Base-Base interactions energy: -327.755 where: short stacking energy: -106.540 Base-Backbone interact. energy: -0.320 local terms energy: -113.993776 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -604.883071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.883071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.973215 (E_RNA) where: Base-Base interactions energy: -434.241 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.004 local terms energy: -170.728442 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -607.036615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.036615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.439427 (E_RNA) where: Base-Base interactions energy: -446.614 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.212 local terms energy: -160.613518 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -51.303 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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -595.583185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.583185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.873323 (E_RNA) where: Base-Base interactions energy: -437.957 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.042 local terms energy: -157.874832 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -595.834390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.834390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.260401 (E_RNA) where: Base-Base interactions energy: -441.544 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.292 local terms energy: -154.424435 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -573.761436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.761436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.085322 (E_RNA) where: Base-Base interactions energy: -428.097 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.002 local terms energy: -147.137011 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -559.709915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.709915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.090546 (E_RNA) where: Base-Base interactions energy: -427.218 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.139 local terms energy: -132.733456 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -48.012 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: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -544.104172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.104172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.674659 (E_RNA) where: Base-Base interactions energy: -412.369 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.014 local terms energy: -132.291410 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -519.225394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.225394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.209594 (E_RNA) where: Base-Base interactions energy: -391.821 where: short stacking energy: -144.449 Base-Backbone interact. energy: -0.728 local terms energy: -129.073335 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -501.602283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.602283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.626453 (E_RNA) where: Base-Base interactions energy: -386.079 where: short stacking energy: -139.387 Base-Backbone interact. energy: 3.969 local terms energy: -120.515868 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -38.200 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: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -406.957429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.957429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.314517 (E_RNA) where: Base-Base interactions energy: -298.340 where: short stacking energy: -103.114 Base-Backbone interact. energy: 0.235 local terms energy: -117.209190 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 8.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -607.257352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.257352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.666138 (E_RNA) where: Base-Base interactions energy: -447.132 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.042 local terms energy: -161.075485 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -601.146792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.146792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.358353 (E_RNA) where: Base-Base interactions energy: -440.806 where: short stacking energy: -172.841 Base-Backbone interact. energy: -0.008 local terms energy: -160.543916 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -590.480348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.480348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.015487 (E_RNA) where: Base-Base interactions energy: -430.585 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.245 local terms energy: -160.277332 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -592.208094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.208094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.624464 (E_RNA) where: Base-Base interactions energy: -437.888 where: short stacking energy: -172.890 Base-Backbone interact. energy: -0.002 local terms energy: -154.734167 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -583.200838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.200838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.493208 (E_RNA) where: Base-Base interactions energy: -432.889 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.002 local terms energy: -151.045738 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -555.533280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.533280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.040991 (E_RNA) where: Base-Base interactions energy: -412.261 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.050 local terms energy: -143.729963 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -47.899 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: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -550.725728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.725728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.514746 (E_RNA) where: Base-Base interactions energy: -415.763 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.189 local terms energy: -135.778096 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -521.969713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.969713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.669771 (E_RNA) where: Base-Base interactions energy: -390.509 where: short stacking energy: -149.716 Base-Backbone interact. energy: -0.806 local terms energy: -131.578975 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -493.205346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.205346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.050938 (E_RNA) where: Base-Base interactions energy: -370.254 where: short stacking energy: -136.160 Base-Backbone interact. energy: 0.359 local terms energy: -129.156025 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -391.590277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.590277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.065732 (E_RNA) where: Base-Base interactions energy: -289.901 where: short stacking energy: -113.257 Base-Backbone interact. energy: 1.558 local terms energy: -109.722332 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -604.793927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.793927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.981376 (E_RNA) where: Base-Base interactions energy: -430.985 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.002 local terms energy: -174.796997 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -593.045383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.045383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.143960 (E_RNA) where: Base-Base interactions energy: -434.324 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.042 local terms energy: -158.778376 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -592.646591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.646591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.933656 (E_RNA) where: Base-Base interactions energy: -436.546 where: short stacking energy: -162.774 Base-Backbone interact. energy: 1.383 local terms energy: -157.771347 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -585.487322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.487322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.454146 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.043 local terms energy: -158.085821 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -580.661462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.661462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.202194 (E_RNA) where: Base-Base interactions energy: -429.824 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.004 local terms energy: -151.413358 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -566.670168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.670168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.142275 (E_RNA) where: Base-Base interactions energy: -417.123 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.010 local terms energy: -150.009262 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -551.396710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.396710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.670274 (E_RNA) where: Base-Base interactions energy: -409.538 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.009 local terms energy: -142.168685 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -522.507216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.507216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.578082 (E_RNA) where: Base-Base interactions energy: -392.167 where: short stacking energy: -145.137 Base-Backbone interact. energy: -0.368 local terms energy: -133.222396 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -503.573559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.573559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.171579 (E_RNA) where: Base-Base interactions energy: -372.702 where: short stacking energy: -137.118 Base-Backbone interact. energy: -0.247 local terms energy: -132.223398 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -402.903153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.903153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.387275 (E_RNA) where: Base-Base interactions energy: -302.655 where: short stacking energy: -104.859 Base-Backbone interact. energy: 2.519 local terms energy: -108.250830 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -600.539299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.539299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.805143 (E_RNA) where: Base-Base interactions energy: -438.327 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.006 local terms energy: -163.010636 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -607.049781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.049781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.269166 (E_RNA) where: Base-Base interactions energy: -444.818 where: short stacking energy: -173.687 Base-Backbone interact. energy: -0.003 local terms energy: -162.448555 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -598.861898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.861898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.013962 (E_RNA) where: Base-Base interactions energy: -443.601 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.590 local terms energy: -154.822610 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -588.000307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.000307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.121908 (E_RNA) where: Base-Base interactions energy: -428.680 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.001 local terms energy: -159.440793 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -563.198051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.198051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.556325 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.005 local terms energy: -139.328364 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -51.337 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: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -584.530929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.530929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.334449 (E_RNA) where: Base-Base interactions energy: -431.172 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.001 local terms energy: -154.578952 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -571.014887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.014887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.278678 (E_RNA) where: Base-Base interactions energy: -425.066 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.168 local terms energy: -146.231332 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -505.823913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.823913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.016722 (E_RNA) where: Base-Base interactions energy: -379.170 where: short stacking energy: -138.779 Base-Backbone interact. energy: 3.282 local terms energy: -133.129074 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -39.834 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: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -500.411479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.411479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.620549 (E_RNA) where: Base-Base interactions energy: -378.999 where: short stacking energy: -140.453 Base-Backbone interact. energy: -0.336 local terms energy: -122.285604 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -38.468 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: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -419.543588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.543588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.527420 (E_RNA) where: Base-Base interactions energy: -310.027 where: short stacking energy: -113.416 Base-Backbone interact. energy: 2.486 local terms energy: -118.986160 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -605.472908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.472908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.513151 (E_RNA) where: Base-Base interactions energy: -445.265 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.005 local terms energy: -160.243980 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -606.490122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.490122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.892145 (E_RNA) where: Base-Base interactions energy: -446.811 where: short stacking energy: -173.776 Base-Backbone interact. energy: -0.011 local terms energy: -160.070491 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -49.300 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: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -595.568254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.568254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.596359 (E_RNA) where: Base-Base interactions energy: -432.577 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.001 local terms energy: -163.018386 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -574.751391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.751391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104665 (E_RNA) where: Base-Base interactions energy: -415.070 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.029 local terms energy: -160.661381 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -592.329168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.329168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.589261 (E_RNA) where: Base-Base interactions energy: -438.395 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.006 local terms energy: -154.187499 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -566.790493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.790493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.610179 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.025 local terms energy: -145.821412 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -576.765028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.902344 (E_RNA) where: Base-Base interactions energy: -420.988 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.007 local terms energy: -155.955667 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -510.276729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.276729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.234345 (E_RNA) where: Base-Base interactions energy: -381.299 where: short stacking energy: -139.330 Base-Backbone interact. energy: -0.476 local terms energy: -132.459332 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -38.050 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: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -499.657603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.657603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.664645 (E_RNA) where: Base-Base interactions energy: -368.315 where: short stacking energy: -141.284 Base-Backbone interact. energy: 2.336 local terms energy: -136.685886 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -36.397 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: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -434.320954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.320954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.770255 (E_RNA) where: Base-Base interactions energy: -332.563 where: short stacking energy: -116.544 Base-Backbone interact. energy: 5.771 local terms energy: -111.978335 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -606.050677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.050677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.303242 (E_RNA) where: Base-Base interactions energy: -447.121 where: short stacking energy: -176.814 Base-Backbone interact. energy: -0.002 local terms energy: -159.180304 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -594.587293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.587293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.793808 (E_RNA) where: Base-Base interactions energy: -437.099 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.002 local terms energy: -157.693185 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -49.088 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: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -593.561651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.561651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.157555 (E_RNA) where: Base-Base interactions energy: -439.336 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.157 local terms energy: -154.664688 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -569.559619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.559619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.045216 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.150 local terms energy: -149.879174 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -587.865870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.865870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.055980 (E_RNA) where: Base-Base interactions energy: -427.935 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.094 local terms energy: -160.027363 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -574.536360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.536360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.033888 (E_RNA) where: Base-Base interactions energy: -411.168 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.583 local terms energy: -164.325140 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -569.153740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.153740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.926681 (E_RNA) where: Base-Base interactions energy: -412.991 where: short stacking energy: -162.199 Base-Backbone interact. energy: -1.270 local terms energy: -155.665291 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -48.117 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: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -515.528363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.528363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.278321 (E_RNA) where: Base-Base interactions energy: -389.055 where: short stacking energy: -145.226 Base-Backbone interact. energy: -0.188 local terms energy: -127.034891 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -37.883 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: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -491.950769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.950769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.690424 (E_RNA) where: Base-Base interactions energy: -368.567 where: short stacking energy: -144.330 Base-Backbone interact. energy: 2.913 local terms energy: -131.036282 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -397.043677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.043677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.908828 (E_RNA) where: Base-Base interactions energy: -294.687 where: short stacking energy: -90.407 Base-Backbone interact. energy: 2.615 local terms energy: -109.836879 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -21.313 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: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -599.319952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.551067 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.001 local terms energy: -164.340179 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -592.874804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.874804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.415367 (E_RNA) where: Base-Base interactions energy: -435.105 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.042 local terms energy: -158.268175 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -595.605023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.605023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.013915 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.001 local terms energy: -163.502433 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -586.455254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.455254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.583504 (E_RNA) where: Base-Base interactions energy: -432.106 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.575 local terms energy: -153.902007 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -566.763442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.763442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.270351 (E_RNA) where: Base-Base interactions energy: -425.080 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.026 local terms energy: -142.164836 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -571.184878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.184878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.693088 (E_RNA) where: Base-Base interactions energy: -413.181 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.002 local terms energy: -158.510310 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.308 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: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -555.823689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.823689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.404877 (E_RNA) where: Base-Base interactions energy: -417.232 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.008 local terms energy: -139.165220 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -499.930995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.930995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.462180 (E_RNA) where: Base-Base interactions energy: -377.735 where: short stacking energy: -135.133 Base-Backbone interact. energy: 1.388 local terms energy: -125.319152 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -491.960746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.960746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.091612 (E_RNA) where: Base-Base interactions energy: -361.478 where: short stacking energy: -132.721 Base-Backbone interact. energy: -0.766 local terms energy: -132.847673 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -407.030567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.030567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.292297 (E_RNA) where: Base-Base interactions energy: -314.559 where: short stacking energy: -113.351 Base-Backbone interact. energy: 0.455 local terms energy: -102.188180 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 9.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -604.167733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.167733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.636243 (E_RNA) where: Base-Base interactions energy: -445.959 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.001 local terms energy: -158.677020 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -48.575 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: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -602.935388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.935388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.129284 (E_RNA) where: Base-Base interactions energy: -436.752 where: short stacking energy: -174.848 Base-Backbone interact. energy: -0.000 local terms energy: -166.376453 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -53.399 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -595.404824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.404824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.711508 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.290 local terms energy: -169.664321 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.546 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: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -586.837026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.837026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.324874 (E_RNA) where: Base-Base interactions energy: -430.676 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.519 local terms energy: -156.129970 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -577.159642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.159642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.396964 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.004 local terms energy: -152.744741 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -562.900959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.900959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.977304 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -158.482 Base-Backbone interact. energy: 0.146 local terms energy: -136.790770 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -564.671827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.671827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.241088 (E_RNA) where: Base-Base interactions energy: -415.211 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.156 local terms energy: -150.118304 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -509.096064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.096064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.407141 (E_RNA) where: Base-Base interactions energy: -375.644 where: short stacking energy: -140.100 Base-Backbone interact. energy: 0.239 local terms energy: -136.042106 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -512.500753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.500753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.361579 (E_RNA) where: Base-Base interactions energy: -389.668 where: short stacking energy: -146.524 Base-Backbone interact. energy: 1.680 local terms energy: -125.373450 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -394.439914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.439914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.309807 (E_RNA) where: Base-Base interactions energy: -296.298 where: short stacking energy: -96.771 Base-Backbone interact. energy: -0.221 local terms energy: -102.790975 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -601.386279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.386279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.747598 (E_RNA) where: Base-Base interactions energy: -443.864 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.000 local terms energy: -157.883114 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -596.053116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.053116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.529861 (E_RNA) where: Base-Base interactions energy: -439.908 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.001 local terms energy: -156.620650 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -595.084106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.084106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.612697 (E_RNA) where: Base-Base interactions energy: -434.003 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.001 local terms energy: -161.609156 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -582.978518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.978518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.122818 (E_RNA) where: Base-Base interactions energy: -437.205 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.002 local terms energy: -145.915543 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -574.108498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.108498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.547219 (E_RNA) where: Base-Base interactions energy: -420.529 where: short stacking energy: -156.497 Base-Backbone interact. energy: 0.049 local terms energy: -155.067870 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -565.344026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.344026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.644133 (E_RNA) where: Base-Base interactions energy: -425.034 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.303 local terms energy: -140.307008 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -47.080 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: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -541.175113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.175113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.855276 (E_RNA) where: Base-Base interactions energy: -405.688 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.066 local terms energy: -136.100991 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -508.713730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.713730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.725876 (E_RNA) where: Base-Base interactions energy: -387.678 where: short stacking energy: -147.046 Base-Backbone interact. energy: 1.445 local terms energy: -127.492978 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 5.012 (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: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -503.113197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.113197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.647466 (E_RNA) where: Base-Base interactions energy: -379.139 where: short stacking energy: -136.042 Base-Backbone interact. energy: 0.739 local terms energy: -125.247798 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -37.853 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: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -424.579371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.579371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.914884 (E_RNA) where: Base-Base interactions energy: -320.112 where: short stacking energy: -115.862 Base-Backbone interact. energy: 1.526 local terms energy: -108.329512 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -24.109 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: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -601.928983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.928983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.045884 (E_RNA) where: Base-Base interactions energy: -439.216 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.011 local terms energy: -162.818867 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -600.296519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.296519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.512031 (E_RNA) where: Base-Base interactions energy: -444.824 where: short stacking energy: -171.169 Base-Backbone interact. energy: -0.003 local terms energy: -155.684659 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -49.953 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: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -596.000671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.000671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.161457 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.157 local terms energy: -161.655733 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -590.511533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.511533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.939901 (E_RNA) where: Base-Base interactions energy: -433.680 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.588 local terms energy: -156.672075 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -50.895 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: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -573.942783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.942783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.730330 (E_RNA) where: Base-Base interactions energy: -426.251 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.003 local terms energy: -148.476638 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -49.012 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: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -565.439947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.439947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.716481 (E_RNA) where: Base-Base interactions energy: -417.609 where: short stacking energy: -158.708 Base-Backbone interact. energy: 1.512 local terms energy: -149.620251 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -48.867 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: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -560.618622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.618622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.250537 (E_RNA) where: Base-Base interactions energy: -410.076 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.297 local terms energy: -150.877882 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -47.092 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: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -496.582601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.582601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.892276 (E_RNA) where: Base-Base interactions energy: -370.365 where: short stacking energy: -127.705 Base-Backbone interact. energy: 0.202 local terms energy: -128.729612 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -38.372 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: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -504.746913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.746913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.940990 (E_RNA) where: Base-Base interactions energy: -370.968 where: short stacking energy: -130.745 Base-Backbone interact. energy: 0.444 local terms energy: -135.416738 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -426.733845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.733845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.432384 (E_RNA) where: Base-Base interactions energy: -323.784 where: short stacking energy: -109.089 Base-Backbone interact. energy: 0.824 local terms energy: -109.472049 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -26.342 Dist. restrs. and SS energy: 5.699 (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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -611.412141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.412141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.887004 (E_RNA) where: Base-Base interactions energy: -444.054 where: short stacking energy: -173.924 Base-Backbone interact. energy: -0.001 local terms energy: -168.525796 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -603.718822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.718822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.102707 (E_RNA) where: Base-Base interactions energy: -436.577 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.240 local terms energy: -167.286196 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -49.761 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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -597.358139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.358139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.505545 (E_RNA) where: Base-Base interactions energy: -434.787 where: short stacking energy: -161.837 Base-Backbone interact. energy: 0.912 local terms energy: -163.630346 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -54.012 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -586.449269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.449269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.973372 (E_RNA) where: Base-Base interactions energy: -425.088 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.000 local terms energy: -163.544119 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -577.092946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.092946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.537870 (E_RNA) where: Base-Base interactions energy: -428.784 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.292 local terms energy: -149.476237 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -563.670097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.670097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.100393 (E_RNA) where: Base-Base interactions energy: -418.746 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.001 local terms energy: -145.353787 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -48.210 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: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -549.012589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.012589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.577615 (E_RNA) where: Base-Base interactions energy: -406.508 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.059 local terms energy: -143.814887 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -513.785216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.785216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.226311 (E_RNA) where: Base-Base interactions energy: -389.596 where: short stacking energy: -138.172 Base-Backbone interact. energy: 3.005 local terms energy: -129.693678 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -497.638729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.638729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.616251 (E_RNA) where: Base-Base interactions energy: -355.530 where: short stacking energy: -121.469 Base-Backbone interact. energy: 1.456 local terms energy: -145.541652 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -34.432 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: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -420.818480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.818480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.868639 (E_RNA) where: Base-Base interactions energy: -328.003 where: short stacking energy: -114.475 Base-Backbone interact. energy: 0.098 local terms energy: -101.963797 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 9.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -605.980549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.980549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.175320 (E_RNA) where: Base-Base interactions energy: -449.508 where: short stacking energy: -172.369 Base-Backbone interact. energy: -0.001 local terms energy: -156.926083 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -600.173873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.173873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.264941 (E_RNA) where: Base-Base interactions energy: -442.867 where: short stacking energy: -173.088 Base-Backbone interact. energy: -0.006 local terms energy: -157.391906 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -51.436 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: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -596.895317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.917141 (E_RNA) where: Base-Base interactions energy: -437.494 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.000 local terms energy: -159.423003 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -584.999563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.999563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.557290 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.001 local terms energy: -161.047683 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -575.899887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.899887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.422604 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.001 local terms energy: -154.248241 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -574.150857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.150857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.567287 (E_RNA) where: Base-Base interactions energy: -420.652 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.167 local terms energy: -153.748358 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.271 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: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -555.342223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.342223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.826856 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.343 local terms energy: -150.585160 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -499.922089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.922089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.465071 (E_RNA) where: Base-Base interactions energy: -391.447 where: short stacking energy: -139.671 Base-Backbone interact. energy: 1.143 local terms energy: -111.498560 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -423.064009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.064009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.770673 (E_RNA) where: Base-Base interactions energy: -321.455 where: short stacking energy: -108.676 Base-Backbone interact. energy: -0.987 local terms energy: -105.328511 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -469.443790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.443790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.191383 (E_RNA) where: Base-Base interactions energy: -362.189 where: short stacking energy: -137.853 Base-Backbone interact. energy: -0.126 local terms energy: -110.876002 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -36.219 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: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -603.567575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.567575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.787565 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.002 local terms energy: -162.076938 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -606.146086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.146086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.588844 (E_RNA) where: Base-Base interactions energy: -440.289 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.124 local terms energy: -166.176472 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -596.513608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.513608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.689546 (E_RNA) where: Base-Base interactions energy: -440.580 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.163 local terms energy: -155.947172 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -586.814536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.814536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.107534 (E_RNA) where: Base-Base interactions energy: -427.208 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.004 local terms energy: -159.895749 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -579.706573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.706573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.943330 (E_RNA) where: Base-Base interactions energy: -429.044 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.587 local terms energy: -151.484182 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -557.265354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.265354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.730911 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -157.500 Base-Backbone interact. energy: -0.136 local terms energy: -139.673738 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -550.259286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.259286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.204436 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -158.643 Base-Backbone interact. energy: -0.264 local terms energy: -131.114704 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -47.457 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: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -489.722605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.722605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.908425 (E_RNA) where: Base-Base interactions energy: -367.328 where: short stacking energy: -133.081 Base-Backbone interact. energy: 4.096 local terms energy: -131.019902 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -424.079513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.079513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.628727 (E_RNA) where: Base-Base interactions energy: -310.578 where: short stacking energy: -116.173 Base-Backbone interact. energy: -0.546 local terms energy: -118.504863 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -469.169464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.169464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.952715 (E_RNA) where: Base-Base interactions energy: -348.000 where: short stacking energy: -122.387 Base-Backbone interact. energy: -0.485 local terms energy: -124.467308 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -32.873 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: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -607.973590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.973590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.381042 (E_RNA) where: Base-Base interactions energy: -443.876 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.575 local terms energy: -163.930021 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -605.743666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.743666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.873060 (E_RNA) where: Base-Base interactions energy: -437.942 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.003 local terms energy: -167.989441 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -595.975291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.975291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.123063 (E_RNA) where: Base-Base interactions energy: -426.345 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.007 local terms energy: -169.770810 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -52.430 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: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -589.992076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.992076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.308374 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.003 local terms energy: -161.313615 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -558.090524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.090524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.385037 (E_RNA) where: Base-Base interactions energy: -413.111 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.020 local terms energy: -145.842983 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -571.887506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.887506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.864355 (E_RNA) where: Base-Base interactions energy: -422.233 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.000 local terms energy: -152.455069 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -562.661867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.661867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.180277 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -153.484 Base-Backbone interact. energy: -0.318 local terms energy: -148.836429 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -534.047613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.047613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.010775 (E_RNA) where: Base-Base interactions energy: -397.954 where: short stacking energy: -144.925 Base-Backbone interact. energy: -1.162 local terms energy: -135.894880 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -39.535 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: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -493.096312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.096312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.694181 (E_RNA) where: Base-Base interactions energy: -371.899 where: short stacking energy: -139.468 Base-Backbone interact. energy: 3.672 local terms energy: -128.466852 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -34.043 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: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -428.495364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.495364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.785469 (E_RNA) where: Base-Base interactions energy: -323.739 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.345 local terms energy: -107.718797 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -606.314140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.314140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.637809 (E_RNA) where: Base-Base interactions energy: -437.638 where: short stacking energy: -170.719 Base-Backbone interact. energy: -0.002 local terms energy: -168.998152 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -50.644 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: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -599.245843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.245843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523225 (E_RNA) where: Base-Base interactions energy: -436.915 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.008 local terms energy: -162.599628 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -51.418 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: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -592.068071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.068071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.455705 (E_RNA) where: Base-Base interactions energy: -433.656 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.290 local terms energy: -160.076689 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -573.390938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.390938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.711825 (E_RNA) where: Base-Base interactions energy: -424.331 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.171 local terms energy: -149.210077 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -574.293934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.293934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.128868 (E_RNA) where: Base-Base interactions energy: -421.351 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.003 local terms energy: -153.775455 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -572.852185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.852185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.226047 (E_RNA) where: Base-Base interactions energy: -427.568 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.009 local terms energy: -145.649651 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -47.998 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: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -560.445119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.445119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.667280 (E_RNA) where: Base-Base interactions energy: -419.932 where: short stacking energy: -154.817 Base-Backbone interact. energy: -0.001 local terms energy: -140.734929 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -494.416641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.416641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.584624 (E_RNA) where: Base-Base interactions energy: -356.487 where: short stacking energy: -128.678 Base-Backbone interact. energy: -0.265 local terms energy: -140.832586 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -36.383 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: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -500.085805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.085805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.019180 (E_RNA) where: Base-Base interactions energy: -375.730 where: short stacking energy: -140.409 Base-Backbone interact. energy: -0.857 local terms energy: -125.432011 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 1.933 (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: 399 Temperature: 1.350000 Total energy: -401.787071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.787071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.452534 (E_RNA) where: Base-Base interactions energy: -293.038 where: short stacking energy: -97.546 Base-Backbone interact. energy: -0.310 local terms energy: -116.104520 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -615.219271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.219271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.555260 (E_RNA) where: Base-Base interactions energy: -449.462 where: short stacking energy: -172.725 Base-Backbone interact. energy: -0.002 local terms energy: -166.091796 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -594.624650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.624650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.085872 (E_RNA) where: Base-Base interactions energy: -436.998 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.042 local terms energy: -158.045524 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.211 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: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -591.856480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.856480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.445864 (E_RNA) where: Base-Base interactions energy: -437.074 where: short stacking energy: -169.683 Base-Backbone interact. energy: -0.001 local terms energy: -155.769287 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -567.547084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.547084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.545422 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.324 local terms energy: -146.974079 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -589.774332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.774332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.228336 (E_RNA) where: Base-Base interactions energy: -438.866 where: short stacking energy: -174.330 Base-Backbone interact. energy: -0.576 local terms energy: -150.786635 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -573.791709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.791709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.682630 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.026 local terms energy: -153.289915 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -47.491 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: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -560.135007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.135007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.699246 (E_RNA) where: Base-Base interactions energy: -415.012 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.004 local terms energy: -145.682828 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -493.829419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.829419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.288007 (E_RNA) where: Base-Base interactions energy: -367.589 where: short stacking energy: -138.487 Base-Backbone interact. energy: -0.497 local terms energy: -130.201798 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -36.347 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: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -504.359244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.359244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.407800 (E_RNA) where: Base-Base interactions energy: -377.415 where: short stacking energy: -137.250 Base-Backbone interact. energy: 0.248 local terms energy: -128.241383 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -390.963258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.963258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.940361 (E_RNA) where: Base-Base interactions energy: -303.020 where: short stacking energy: -102.394 Base-Backbone interact. energy: 3.676 local terms energy: -100.596685 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 8.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -604.616757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.616757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.939524 (E_RNA) where: Base-Base interactions energy: -440.292 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.004 local terms energy: -164.643334 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -594.415348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.415348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.706446 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.007 local terms energy: -159.956235 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -594.121848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.121848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.773675 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.005 local terms energy: -155.759468 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -47.998 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: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -590.676667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.676667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.106093 (E_RNA) where: Base-Base interactions energy: -430.209 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.293 local terms energy: -160.604191 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -572.895443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.895443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.806757 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.013 local terms energy: -143.649992 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -48.481 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: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -571.738108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.738108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.017254 (E_RNA) where: Base-Base interactions energy: -422.651 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.009 local terms energy: -149.357182 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -564.558881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.558881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.789421 (E_RNA) where: Base-Base interactions energy: -409.319 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.838 local terms energy: -154.631561 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -516.836791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.836791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.146690 (E_RNA) where: Base-Base interactions energy: -378.381 where: short stacking energy: -139.690 Base-Backbone interact. energy: 1.837 local terms energy: -142.602953 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -41.062 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: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -506.205109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.205109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.192661 (E_RNA) where: Base-Base interactions energy: -370.798 where: short stacking energy: -138.448 Base-Backbone interact. energy: -0.899 local terms energy: -139.495369 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -416.762151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.762151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.545102 (E_RNA) where: Base-Base interactions energy: -317.330 where: short stacking energy: -108.713 Base-Backbone interact. energy: 1.252 local terms energy: -105.466415 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 4.783 (S_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: -601.969148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.969148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.663093 (E_RNA) where: Base-Base interactions energy: -434.567 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.003 local terms energy: -168.093178 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -50.835 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: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -600.914443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.914443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.238714 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.001 local terms energy: -163.218196 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -596.741045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.741045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.865711 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.000 local terms energy: -161.511733 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -590.081864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.081864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.746925 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.047 local terms energy: -156.411940 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -51.255 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: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -578.824328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.824328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.460380 (E_RNA) where: Base-Base interactions energy: -429.296 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.011 local terms energy: -150.153381 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -48.768 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: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -561.369757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.284862 (E_RNA) where: Base-Base interactions energy: -414.651 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.282 local terms energy: -147.733214 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -567.015764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.015764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.297529 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.017 local terms energy: -146.578513 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.446 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: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -512.697792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.697792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.579346 (E_RNA) where: Base-Base interactions energy: -391.883 where: short stacking energy: -139.711 Base-Backbone interact. energy: 1.914 local terms energy: -123.611023 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -36.400 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: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -504.271005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.271005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.795438 (E_RNA) where: Base-Base interactions energy: -378.489 where: short stacking energy: -139.122 Base-Backbone interact. energy: -0.449 local terms energy: -125.857931 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -431.393228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.393228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.506685 (E_RNA) where: Base-Base interactions energy: -324.584 where: short stacking energy: -120.755 Base-Backbone interact. energy: 1.350 local terms energy: -112.272460 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -603.276989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.276989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.474354 (E_RNA) where: Base-Base interactions energy: -443.658 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.240 local terms energy: -159.576279 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -602.876618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.876618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.111299 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.000 local terms energy: -165.499892 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -595.557558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.857623 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.005 local terms energy: -158.310934 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -47.960 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: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -581.004360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.004360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.645861 (E_RNA) where: Base-Base interactions energy: -428.210 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.001 local terms energy: -153.434265 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -48.759 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: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -582.229745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.229745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.363904 (E_RNA) where: Base-Base interactions energy: -436.706 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.305 local terms energy: -145.352617 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -570.989130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.989130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.216644 (E_RNA) where: Base-Base interactions energy: -426.667 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.124 local terms energy: -144.425200 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -48.519 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: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -548.915398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.915398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.677022 (E_RNA) where: Base-Base interactions energy: -405.111 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.100 local terms energy: -144.933547 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -522.900494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.900494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.300752 (E_RNA) where: Base-Base interactions energy: -387.309 where: short stacking energy: -146.734 Base-Backbone interact. energy: -0.077 local terms energy: -135.914165 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -511.983203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.983203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.887609 (E_RNA) where: Base-Base interactions energy: -387.982 where: short stacking energy: -139.918 Base-Backbone interact. energy: -0.518 local terms energy: -125.387360 where: bonds (distance) C4'-P energy: -11.165 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -37.104 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: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -430.415836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.415836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.173212 (E_RNA) where: Base-Base interactions energy: -317.929 where: short stacking energy: -111.913 Base-Backbone interact. energy: 0.553 local terms energy: -117.796640 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -605.334633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.334633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.414882 (E_RNA) where: Base-Base interactions energy: -437.176 where: short stacking energy: -170.175 Base-Backbone interact. energy: -0.004 local terms energy: -168.235179 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -592.783470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.783470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.230334 (E_RNA) where: Base-Base interactions energy: -434.579 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.058 local terms energy: -158.632330 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -585.067491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.067491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.732843 (E_RNA) where: Base-Base interactions energy: -433.337 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.020 local terms energy: -152.880779 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -591.596496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.596496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.915536 (E_RNA) where: Base-Base interactions energy: -434.430 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.527 local terms energy: -156.957673 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -579.288013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.288013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.402760 (E_RNA) where: Base-Base interactions energy: -432.463 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.001 local terms energy: -146.938751 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -568.894197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.894197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.775946 (E_RNA) where: Base-Base interactions energy: -425.620 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.001 local terms energy: -144.154394 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -559.974341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.974341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.170084 (E_RNA) where: Base-Base interactions energy: -432.136 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.005 local terms energy: -135.625704 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.596 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -522.604338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.604338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.982676 (E_RNA) where: Base-Base interactions energy: -389.298 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.652 local terms energy: -134.033335 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -490.677116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.677116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.596226 (E_RNA) where: Base-Base interactions energy: -371.028 where: short stacking energy: -141.169 Base-Backbone interact. energy: 2.620 local terms energy: -127.188335 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -415.987057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.987057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.205081 (E_RNA) where: Base-Base interactions energy: -313.068 where: short stacking energy: -105.325 Base-Backbone interact. energy: 0.918 local terms energy: -109.055306 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -609.916463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.916463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.082905 (E_RNA) where: Base-Base interactions energy: -450.517 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.000 local terms energy: -159.565874 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -600.528372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.528372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.636081 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.006 local terms energy: -164.738448 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -583.909067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.909067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.777459 (E_RNA) where: Base-Base interactions energy: -424.560 where: short stacking energy: -166.661 Base-Backbone interact. energy: 0.259 local terms energy: -161.293703 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -581.985703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.985703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.457206 (E_RNA) where: Base-Base interactions energy: -430.649 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.001 local terms energy: -151.808161 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -580.963254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.963254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.568329 (E_RNA) where: Base-Base interactions energy: -426.450 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.125 local terms energy: -155.287427 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -564.208706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.208706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.681269 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.003 local terms energy: -145.821180 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -560.553324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.553324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.845886 (E_RNA) where: Base-Base interactions energy: -414.401 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.013 local terms energy: -146.432727 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -45.604 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: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -510.915493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.915493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.230282 (E_RNA) where: Base-Base interactions energy: -382.275 where: short stacking energy: -144.820 Base-Backbone interact. energy: -0.579 local terms energy: -130.375913 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -38.402 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: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -520.129555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.129555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.069007 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -147.167 Base-Backbone interact. energy: -0.537 local terms energy: -127.821650 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -402.601504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.601504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.507247 (E_RNA) where: Base-Base interactions energy: -310.093 where: short stacking energy: -103.345 Base-Backbone interact. energy: 1.315 local terms energy: -97.320840 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -592.403319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.403319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.598254 (E_RNA) where: Base-Base interactions energy: -431.092 where: short stacking energy: -163.636 Base-Backbone interact. energy: 0.885 local terms energy: -162.430315 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -599.056936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.056936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.682084 (E_RNA) where: Base-Base interactions energy: -435.261 where: short stacking energy: -174.550 Base-Backbone interact. energy: -0.001 local terms energy: -164.420114 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -583.010647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.010647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.298029 (E_RNA) where: Base-Base interactions energy: -424.160 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.045 local terms energy: -159.335135 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -583.666323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.666323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.929799 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.617 local terms energy: -148.764420 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -568.573461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.573461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.046244 (E_RNA) where: Base-Base interactions energy: -423.256 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.294 local terms energy: -145.496125 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -567.918549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.918549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.954087 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.239 local terms energy: -141.161196 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -51.688 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: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -521.458065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.458065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.668156 (E_RNA) where: Base-Base interactions energy: -395.178 where: short stacking energy: -139.461 Base-Backbone interact. energy: 0.094 local terms energy: -127.584785 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -34.972 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: 406 Temperature: 1.250000 Total energy: -562.560615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.560615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.111311 (E_RNA) where: Base-Base interactions energy: -423.824 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.004 local terms energy: -139.494390 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -505.198123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.198123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.721712 (E_RNA) where: Base-Base interactions energy: -381.773 where: short stacking energy: -142.922 Base-Backbone interact. energy: 0.612 local terms energy: -126.560070 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -403.735266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.735266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.325005 (E_RNA) where: Base-Base interactions energy: -317.899 where: short stacking energy: -108.927 Base-Backbone interact. energy: 2.055 local terms energy: -95.480538 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -4.266 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 7.590 (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: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -602.256776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.256776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.881365 (E_RNA) where: Base-Base interactions energy: -437.351 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.002 local terms energy: -165.529159 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -50.244 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: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -594.849167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.849167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.247354 (E_RNA) where: Base-Base interactions energy: -436.444 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.043 local terms energy: -162.366511 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.606 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -595.175652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.175652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.233059 (E_RNA) where: Base-Base interactions energy: -435.702 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.001 local terms energy: -160.529610 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -579.439812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.439812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.653238 (E_RNA) where: Base-Base interactions energy: -423.544 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.163 local terms energy: -157.268384 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -581.689530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.689530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.963256 (E_RNA) where: Base-Base interactions energy: -429.626 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.125 local terms energy: -152.211602 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -580.398066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.398066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.223439 (E_RNA) where: Base-Base interactions energy: -430.938 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.001 local terms energy: -150.284868 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.110 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -512.429271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.429271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.980896 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -140.011 Base-Backbone interact. energy: -0.488 local terms energy: -132.055460 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 4.552 (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: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -500.318839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.318839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.627452 (E_RNA) where: Base-Base interactions energy: -378.269 where: short stacking energy: -142.276 Base-Backbone interact. energy: -0.525 local terms energy: -126.833059 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -556.196450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.196450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.456920 (E_RNA) where: Base-Base interactions energy: -414.545 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.003 local terms energy: -142.178519 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -392.126659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.126659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.124093 (E_RNA) where: Base-Base interactions energy: -287.492 where: short stacking energy: -96.292 Base-Backbone interact. energy: 2.338 local terms energy: -112.970002 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -603.724652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.724652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.959766 (E_RNA) where: Base-Base interactions energy: -438.533 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.166 local terms energy: -165.260661 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -595.019943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.019943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.435224 (E_RNA) where: Base-Base interactions energy: -439.767 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.005 local terms energy: -155.908422 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -596.486776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.486776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.822300 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.000 local terms energy: -159.838467 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -581.739563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.739563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.016945 (E_RNA) where: Base-Base interactions energy: -427.225 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.001 local terms energy: -156.166199 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -582.231029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.231029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.984042 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.001 local terms energy: -148.685554 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -580.558366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.558366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.890457 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.004 local terms energy: -148.365648 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -505.665445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.665445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.288847 (E_RNA) where: Base-Base interactions energy: -377.833 where: short stacking energy: -140.216 Base-Backbone interact. energy: 0.122 local terms energy: -131.577170 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -42.133 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: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -496.006670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.006670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.607918 (E_RNA) where: Base-Base interactions energy: -364.570 where: short stacking energy: -142.810 Base-Backbone interact. energy: -0.164 local terms energy: -138.873557 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -554.049186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.049186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.006362 (E_RNA) where: Base-Base interactions energy: -408.871 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.018 local terms energy: -146.118059 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -416.797447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.797447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.138837 (E_RNA) where: Base-Base interactions energy: -304.282 where: short stacking energy: -114.104 Base-Backbone interact. energy: 1.230 local terms energy: -119.087397 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -599.166265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.166265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.407795 (E_RNA) where: Base-Base interactions energy: -437.671 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.001 local terms energy: -162.507610 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -605.347993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.347993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.611731 (E_RNA) where: Base-Base interactions energy: -446.436 where: short stacking energy: -172.302 Base-Backbone interact. energy: -0.003 local terms energy: -159.171914 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -592.892937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.892937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.365829 (E_RNA) where: Base-Base interactions energy: -430.786 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.606 local terms energy: -161.981419 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -587.441861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.441861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.562938 (E_RNA) where: Base-Base interactions energy: -432.539 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.001 local terms energy: -155.022029 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -567.854175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.854175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.114187 (E_RNA) where: Base-Base interactions energy: -416.148 where: short stacking energy: -160.169 Base-Backbone interact. energy: -0.042 local terms energy: -152.695487 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -566.741053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.741053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.284723 (E_RNA) where: Base-Base interactions energy: -416.076 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.006 local terms energy: -151.202997 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -526.399016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.399016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.703703 (E_RNA) where: Base-Base interactions energy: -393.536 where: short stacking energy: -151.257 Base-Backbone interact. energy: -0.951 local terms energy: -132.217138 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -552.902965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.902965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.333438 (E_RNA) where: Base-Base interactions energy: -406.752 where: short stacking energy: -154.822 Base-Backbone interact. energy: -0.294 local terms energy: -146.318135 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -490.301303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.301303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.396071 (E_RNA) where: Base-Base interactions energy: -371.458 where: short stacking energy: -133.549 Base-Backbone interact. energy: 1.345 local terms energy: -123.283197 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -32.516 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: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -401.368125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.368125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.338569 (E_RNA) where: Base-Base interactions energy: -294.920 where: short stacking energy: -97.718 Base-Backbone interact. energy: -0.403 local terms energy: -112.015593 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -610.253721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.253721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.424940 (E_RNA) where: Base-Base interactions energy: -443.806 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.000 local terms energy: -166.618587 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -592.428209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.428209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.602789 (E_RNA) where: Base-Base interactions energy: -440.031 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.002 local terms energy: -152.953090 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -592.611558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.611558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.885707 (E_RNA) where: Base-Base interactions energy: -438.982 where: short stacking energy: -172.755 Base-Backbone interact. energy: -0.004 local terms energy: -153.899450 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -580.932965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.932965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.797750 (E_RNA) where: Base-Base interactions energy: -424.849 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.015 local terms energy: -156.933708 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -580.719795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.719795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.185275 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -166.536 Base-Backbone interact. energy: 0.058 local terms energy: -153.417712 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -570.201844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.201844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.674587 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.070 local terms energy: -144.733208 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -577.540969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.540969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.848711 (E_RNA) where: Base-Base interactions energy: -429.854 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.007 local terms energy: -148.333910 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -498.138606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.138606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.700131 (E_RNA) where: Base-Base interactions energy: -375.637 where: short stacking energy: -143.710 Base-Backbone interact. energy: 0.199 local terms energy: -125.460435 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -480.601225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.601225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.844528 (E_RNA) where: Base-Base interactions energy: -356.500 where: short stacking energy: -127.947 Base-Backbone interact. energy: 0.078 local terms energy: -126.422260 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -405.942168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.942168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.679610 (E_RNA) where: Base-Base interactions energy: -309.651 where: short stacking energy: -114.618 Base-Backbone interact. energy: -1.780 local terms energy: -100.247874 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -26.453 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: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -600.838858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.838858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.111903 (E_RNA) where: Base-Base interactions energy: -430.536 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.001 local terms energy: -170.574859 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -589.197146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.197146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.111005 (E_RNA) where: Base-Base interactions energy: -433.909 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.043 local terms energy: -157.223466 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -595.196029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.196029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.638139 (E_RNA) where: Base-Base interactions energy: -444.489 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.001 local terms energy: -151.148502 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -51.037 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: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -581.207674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.207674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.380375 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -161.263 Base-Backbone interact. energy: 0.203 local terms energy: -157.503092 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -568.670998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.670998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.915724 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.001 local terms energy: -147.942728 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -557.859046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.859046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.332560 (E_RNA) where: Base-Base interactions energy: -410.173 where: short stacking energy: -154.075 Base-Backbone interact. energy: -0.173 local terms energy: -147.987198 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -47.813 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: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -571.265434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.729830 (E_RNA) where: Base-Base interactions energy: -420.258 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.051 local terms energy: -151.421626 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -483.346115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.346115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.905004 (E_RNA) where: Base-Base interactions energy: -364.891 where: short stacking energy: -132.709 Base-Backbone interact. energy: -0.197 local terms energy: -122.817641 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -499.597050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.597050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.640608 (E_RNA) where: Base-Base interactions energy: -381.815 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.071 local terms energy: -121.883044 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -408.290423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.290423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.135984 (E_RNA) where: Base-Base interactions energy: -313.008 where: short stacking energy: -108.040 Base-Backbone interact. energy: -0.465 local terms energy: -99.663261 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -604.974099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.974099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.110385 (E_RNA) where: Base-Base interactions energy: -443.202 where: short stacking energy: -174.847 Base-Backbone interact. energy: -0.002 local terms energy: -161.906854 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -587.919664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.919664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.005493 (E_RNA) where: Base-Base interactions energy: -434.883 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.029 local terms energy: -153.093485 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -590.469224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.469224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702194 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.123 local terms energy: -157.279749 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -580.422783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.422783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.459021 (E_RNA) where: Base-Base interactions energy: -431.316 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.001 local terms energy: -149.142400 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -579.498278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.498278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.840972 (E_RNA) where: Base-Base interactions energy: -420.580 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.296 local terms energy: -158.964283 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -568.642682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.642682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.918723 (E_RNA) where: Base-Base interactions energy: -421.167 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.010 local terms energy: -147.742142 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -562.483215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.483215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.225192 (E_RNA) where: Base-Base interactions energy: -412.047 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.198 local terms energy: -150.980231 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -487.574680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.574680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.549033 (E_RNA) where: Base-Base interactions energy: -363.759 where: short stacking energy: -127.937 Base-Backbone interact. energy: -0.476 local terms energy: -126.314616 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -33.952 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: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -504.037086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.037086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.473684 (E_RNA) where: Base-Base interactions energy: -375.610 where: short stacking energy: -135.490 Base-Backbone interact. energy: -0.670 local terms energy: -130.606123 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -401.792315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.792315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.066334 (E_RNA) where: Base-Base interactions energy: -302.909 where: short stacking energy: -112.834 Base-Backbone interact. energy: -1.460 local terms energy: -107.697156 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -600.745962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.745962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.843814 (E_RNA) where: Base-Base interactions energy: -443.999 where: short stacking energy: -175.994 Base-Backbone interact. energy: -0.002 local terms energy: -156.842775 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -608.872276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.872276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.275106 (E_RNA) where: Base-Base interactions energy: -444.594 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.000 local terms energy: -164.680634 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -50.923 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: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -578.673172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.673172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.692628 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.001 local terms energy: -152.816970 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -578.340837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.340837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.829784 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.008 local terms energy: -149.156052 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -578.077423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.077423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.309564 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.077 local terms energy: -152.794825 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -570.303041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.303041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.817541 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.042 local terms energy: -145.683839 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -562.092466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.092466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.147162 (E_RNA) where: Base-Base interactions energy: -418.716 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.005 local terms energy: -144.426589 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -51.137 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: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -488.475388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.475388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.000983 (E_RNA) where: Base-Base interactions energy: -372.326 where: short stacking energy: -132.201 Base-Backbone interact. energy: -0.510 local terms energy: -120.165371 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -500.049517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.049517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.635725 (E_RNA) where: Base-Base interactions energy: -375.864 where: short stacking energy: -139.372 Base-Backbone interact. energy: -1.557 local terms energy: -125.214458 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -35.594 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: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -382.524977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.524977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.782005 (E_RNA) where: Base-Base interactions energy: -285.495 where: short stacking energy: -91.023 Base-Backbone interact. energy: -0.683 local terms energy: -105.604041 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -606.620886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.620886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.758807 (E_RNA) where: Base-Base interactions energy: -438.886 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.001 local terms energy: -167.871387 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -591.806298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.806298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.207318 (E_RNA) where: Base-Base interactions energy: -437.747 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.002 local terms energy: -154.458566 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -595.651935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.651935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.027502 (E_RNA) where: Base-Base interactions energy: -432.689 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.123 local terms energy: -164.180504 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -571.133199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.133199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.316041 (E_RNA) where: Base-Base interactions energy: -429.270 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.025 local terms energy: -142.368108 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -575.391521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.873498 (E_RNA) where: Base-Base interactions energy: -422.728 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.165 local terms energy: -152.980608 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -584.507401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.507401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.623450 (E_RNA) where: Base-Base interactions energy: -436.618 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.290 local terms energy: -147.715556 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -552.498080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.498080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.959751 (E_RNA) where: Base-Base interactions energy: -404.996 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.007 local terms energy: -147.956971 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -49.812 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: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -496.432567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.432567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.797445 (E_RNA) where: Base-Base interactions energy: -381.273 where: short stacking energy: -148.747 Base-Backbone interact. energy: 4.133 local terms energy: -121.657905 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -39.332 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: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -496.782955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.782955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.592416 (E_RNA) where: Base-Base interactions energy: -360.293 where: short stacking energy: -127.291 Base-Backbone interact. energy: 4.285 local terms energy: -146.603847 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -391.714105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.714105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.502677 (E_RNA) where: Base-Base interactions energy: -282.331 where: short stacking energy: -100.550 Base-Backbone interact. energy: 0.619 local terms energy: -120.790668 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 10.789 (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: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -609.854651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.854651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.941291 (E_RNA) where: Base-Base interactions energy: -446.163 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.003 local terms energy: -163.775910 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -601.497958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.497958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.004856 (E_RNA) where: Base-Base interactions energy: -442.710 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.002 local terms energy: -159.375840 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -590.177932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.177932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.581978 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.014 local terms energy: -164.655661 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.784 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: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -589.736295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.736295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.107879 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -162.284 Base-Backbone interact. energy: 0.287 local terms energy: -167.948025 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -576.003220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.003220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.582179 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.060 local terms energy: -156.221165 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -556.639369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.639369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.238055 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.018 local terms energy: -140.593689 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -46.266 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: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -568.381431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.381431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.661225 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.002 local terms energy: -152.217402 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -499.289021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.289021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.030514 (E_RNA) where: Base-Base interactions energy: -369.790 where: short stacking energy: -134.759 Base-Backbone interact. energy: -0.400 local terms energy: -129.840298 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -32.321 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: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -503.560925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.560925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.647579 (E_RNA) where: Base-Base interactions energy: -370.758 where: short stacking energy: -137.116 Base-Backbone interact. energy: 0.066 local terms energy: -134.956151 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 2.087 (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: 415 Temperature: 1.350000 Total energy: -366.140580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.140580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.472870 (E_RNA) where: Base-Base interactions energy: -276.516 where: short stacking energy: -95.851 Base-Backbone interact. energy: 0.140 local terms energy: -100.096917 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 10.332 (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: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -604.061574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.061574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.244894 (E_RNA) where: Base-Base interactions energy: -441.678 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.000 local terms energy: -163.287259 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -594.679483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.679483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.039829 (E_RNA) where: Base-Base interactions energy: -437.819 where: short stacking energy: -172.033 Base-Backbone interact. energy: -0.245 local terms energy: -156.975279 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -592.258278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.258278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.413018 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.012 local terms energy: -162.814611 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -586.600706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.600706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.783540 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.002 local terms energy: -153.120244 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -49.892 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: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -569.385504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.385504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.881171 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.044 local terms energy: -138.877140 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -558.152769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.152769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.605177 (E_RNA) where: Base-Base interactions energy: -419.019 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.215 local terms energy: -139.371690 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -518.299954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.299954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.674384 (E_RNA) where: Base-Base interactions energy: -392.367 where: short stacking energy: -143.456 Base-Backbone interact. energy: 0.100 local terms energy: -126.406882 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -39.013 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: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -561.405599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.405599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.167588 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.001 local terms energy: -137.794402 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -48.799 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: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -508.999267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.999267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.237172 (E_RNA) where: Base-Base interactions energy: -386.847 where: short stacking energy: -140.694 Base-Backbone interact. energy: -0.424 local terms energy: -124.868038 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -369.107220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.107220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.388056 (E_RNA) where: Base-Base interactions energy: -270.719 where: short stacking energy: -96.013 Base-Backbone interact. energy: 1.227 local terms energy: -108.895546 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 9.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -608.382605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.382605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.593963 (E_RNA) where: Base-Base interactions energy: -445.751 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.126 local terms energy: -162.785112 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -599.986256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.986256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.350960 (E_RNA) where: Base-Base interactions energy: -436.230 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.523 local terms energy: -163.941614 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -602.533875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.533875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.869181 (E_RNA) where: Base-Base interactions energy: -432.953 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.587 local terms energy: -169.329316 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -49.042 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: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -584.955142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.955142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.057360 (E_RNA) where: Base-Base interactions energy: -433.149 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.007 local terms energy: -151.901614 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -583.039067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.039067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.841154 (E_RNA) where: Base-Base interactions energy: -429.983 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.001 local terms energy: -153.857588 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -512.146530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.146530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.931293 (E_RNA) where: Base-Base interactions energy: -385.976 where: short stacking energy: -141.615 Base-Backbone interact. energy: -0.857 local terms energy: -128.097616 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -547.618743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.618743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.213914 (E_RNA) where: Base-Base interactions energy: -412.721 where: short stacking energy: -144.831 Base-Backbone interact. energy: -0.008 local terms energy: -135.484308 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -558.240250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.240250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.753102 (E_RNA) where: Base-Base interactions energy: -410.976 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.001 local terms energy: -147.776745 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -498.055570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.055570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.806158 (E_RNA) where: Base-Base interactions energy: -368.061 where: short stacking energy: -137.019 Base-Backbone interact. energy: 0.158 local terms energy: -131.903842 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -384.673191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.673191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.964128 (E_RNA) where: Base-Base interactions energy: -274.658 where: short stacking energy: -104.282 Base-Backbone interact. energy: 3.210 local terms energy: -120.534395 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -608.721666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.721666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.074383 (E_RNA) where: Base-Base interactions energy: -443.371 where: short stacking energy: -172.403 Base-Backbone interact. energy: -0.290 local terms energy: -165.413170 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -607.114551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.114551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.234953 (E_RNA) where: Base-Base interactions energy: -440.401 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.000 local terms energy: -166.833138 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -590.691989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.691989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.283291 (E_RNA) where: Base-Base interactions energy: -430.250 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.160 local terms energy: -160.873625 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.883 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: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -580.946165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.946165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.213633 (E_RNA) where: Base-Base interactions energy: -420.921 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.000 local terms energy: -160.292339 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -585.137762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.137762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.965281 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.769 local terms energy: -156.753474 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -522.430346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.430346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.929547 (E_RNA) where: Base-Base interactions energy: -380.172 where: short stacking energy: -141.669 Base-Backbone interact. energy: -0.607 local terms energy: -145.150545 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -38.092 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: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -572.602580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.602580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.951319 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.218 local terms energy: -153.497425 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -49.757 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: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -542.719006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.719006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.919445 (E_RNA) where: Base-Base interactions energy: -401.417 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.001 local terms energy: -142.501627 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -47.227 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: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -501.513724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.513724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.335121 (E_RNA) where: Base-Base interactions energy: -377.373 where: short stacking energy: -140.486 Base-Backbone interact. energy: -0.701 local terms energy: -127.260856 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -36.022 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: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -391.976876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.976876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.335753 (E_RNA) where: Base-Base interactions energy: -296.892 where: short stacking energy: -105.440 Base-Backbone interact. energy: 1.125 local terms energy: -101.568530 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -600.053954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.053954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.280750 (E_RNA) where: Base-Base interactions energy: -438.753 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.001 local terms energy: -161.785959 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -602.573293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.573293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.128604 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.000 local terms energy: -159.370604 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -50.638 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: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -591.296698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.296698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.485031 (E_RNA) where: Base-Base interactions energy: -438.698 where: short stacking energy: -167.656 Base-Backbone interact. energy: 0.643 local terms energy: -153.430094 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -586.640151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.348100 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.539 local terms energy: -152.804179 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -581.509605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.509605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.325073 (E_RNA) where: Base-Base interactions energy: -426.284 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.042 local terms energy: -155.999878 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.301 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: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -567.142778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.142778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.507477 (E_RNA) where: Base-Base interactions energy: -420.449 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.010 local terms energy: -147.048441 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -511.285734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.285734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.238434 (E_RNA) where: Base-Base interactions energy: -380.543 where: short stacking energy: -140.339 Base-Backbone interact. energy: -0.275 local terms energy: -132.420365 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -550.128298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.128298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.561507 (E_RNA) where: Base-Base interactions energy: -406.575 where: short stacking energy: -152.133 Base-Backbone interact. energy: -0.004 local terms energy: -143.982716 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -493.846263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.846263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.552273 (E_RNA) where: Base-Base interactions energy: -368.217 where: short stacking energy: -141.099 Base-Backbone interact. energy: 0.965 local terms energy: -130.587143 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -404.706738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.706738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.990624 (E_RNA) where: Base-Base interactions energy: -305.054 where: short stacking energy: -114.716 Base-Backbone interact. energy: 0.203 local terms energy: -106.140036 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 6.284 (S_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: 420 Temperature: 0.900000 Total energy: -608.517814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.517814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.824052 (E_RNA) where: Base-Base interactions energy: -442.887 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.002 local terms energy: -165.934702 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -49.033 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: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -594.797037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.797037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.010828 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -162.756 Base-Backbone interact. energy: 0.276 local terms energy: -164.005082 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -602.253815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.253815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.638716 (E_RNA) where: Base-Base interactions energy: -435.738 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.042 local terms energy: -167.068658 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -593.851271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.851271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.271105 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.122 local terms energy: -161.891248 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -570.621953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.621953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.207817 (E_RNA) where: Base-Base interactions energy: -424.263 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.005 local terms energy: -146.939896 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -50.967 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: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -569.675047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.675047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.936430 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -170.175 Base-Backbone interact. energy: -0.463 local terms energy: -145.244858 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -555.298896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.298896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.030060 (E_RNA) where: Base-Base interactions energy: -412.016 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.025 local terms energy: -143.988985 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -47.657 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: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -499.060636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.060636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.310966 (E_RNA) where: Base-Base interactions energy: -385.812 where: short stacking energy: -141.273 Base-Backbone interact. energy: 0.924 local terms energy: -117.422910 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -36.014 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: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -500.498889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.498889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.264456 (E_RNA) where: Base-Base interactions energy: -380.883 where: short stacking energy: -136.158 Base-Backbone interact. energy: 0.000 local terms energy: -122.397155 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -391.979221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.979221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.407457 (E_RNA) where: Base-Base interactions energy: -287.909 where: short stacking energy: -102.026 Base-Backbone interact. energy: -0.624 local terms energy: -112.050728 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 8.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -608.106734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.106734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.186687 (E_RNA) where: Base-Base interactions energy: -444.845 where: short stacking energy: -173.189 Base-Backbone interact. energy: -0.046 local terms energy: -163.636018 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -597.583297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.583297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672651 (E_RNA) where: Base-Base interactions energy: -441.023 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.002 local terms energy: -157.917055 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -591.071388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.071388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.415425 (E_RNA) where: Base-Base interactions energy: -436.185 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.002 local terms energy: -155.498546 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -584.112901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.112901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.493489 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.280 local terms energy: -151.415928 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -47.874 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: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -577.247001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.247001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.028204 (E_RNA) where: Base-Base interactions energy: -421.014 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.001 local terms energy: -157.013162 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -563.234090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.234090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760276 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -163.553 Base-Backbone interact. energy: -0.292 local terms energy: -138.867296 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -570.498147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.425528 (E_RNA) where: Base-Base interactions energy: -426.979 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.574 local terms energy: -143.872531 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -48.659 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: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -490.383210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.383210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.678507 (E_RNA) where: Base-Base interactions energy: -366.811 where: short stacking energy: -135.413 Base-Backbone interact. energy: 0.023 local terms energy: -125.889772 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -35.074 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: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -478.136273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.136273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.699202 (E_RNA) where: Base-Base interactions energy: -364.410 where: short stacking energy: -129.366 Base-Backbone interact. energy: 2.891 local terms energy: -120.179732 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -35.934 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: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -387.439007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.439007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.126514 (E_RNA) where: Base-Base interactions energy: -300.413 where: short stacking energy: -108.084 Base-Backbone interact. energy: -0.299 local terms energy: -98.414727 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 11.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -607.432716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.432716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.827216 (E_RNA) where: Base-Base interactions energy: -440.482 where: short stacking energy: -176.064 Base-Backbone interact. energy: -0.008 local terms energy: -168.926501 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -588.291979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.291979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.401749 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.001 local terms energy: -156.762988 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -585.532491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.532491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.605598 (E_RNA) where: Base-Base interactions energy: -431.791 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.004 local terms energy: -155.536267 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -580.895740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.895740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.027173 (E_RNA) where: Base-Base interactions energy: -433.083 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.042 local terms energy: -147.902616 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -586.996945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.996945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.439426 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.002 local terms energy: -158.659938 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.544 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: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -558.631130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.631130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.164294 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.011 local terms energy: -143.727904 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -571.290705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.290705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.512519 (E_RNA) where: Base-Base interactions energy: -420.830 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.003 local terms energy: -150.679228 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -514.663692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.663692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.732538 (E_RNA) where: Base-Base interactions energy: -383.032 where: short stacking energy: -139.265 Base-Backbone interact. energy: -0.030 local terms energy: -132.670901 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -34.130 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: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -459.660187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.660187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.402352 (E_RNA) where: Base-Base interactions energy: -340.108 where: short stacking energy: -128.469 Base-Backbone interact. energy: 1.287 local terms energy: -122.581869 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -30.382 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: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -379.485895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.485895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.686538 (E_RNA) where: Base-Base interactions energy: -285.526 where: short stacking energy: -101.684 Base-Backbone interact. energy: 2.632 local terms energy: -103.792128 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -605.467596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.467596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.783149 (E_RNA) where: Base-Base interactions energy: -440.832 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.156 local terms energy: -166.156024 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -598.956547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.956547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.628409 (E_RNA) where: Base-Base interactions energy: -437.653 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.042 local terms energy: -162.431819 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -584.247095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.247095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.486393 (E_RNA) where: Base-Base interactions energy: -421.608 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.213 local terms energy: -164.143091 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -583.677040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.677040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.113132 (E_RNA) where: Base-Base interactions energy: -420.073 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.001 local terms energy: -164.039177 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -574.320024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.320024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.925819 (E_RNA) where: Base-Base interactions energy: -428.860 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.156 local terms energy: -145.909429 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -567.897434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.897434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.229851 (E_RNA) where: Base-Base interactions energy: -408.723 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.004 local terms energy: -160.554779 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -566.693148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.693148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.205865 (E_RNA) where: Base-Base interactions energy: -422.112 where: short stacking energy: -160.932 Base-Backbone interact. energy: -0.000 local terms energy: -145.093380 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -452.842949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.842949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.288026 (E_RNA) where: Base-Base interactions energy: -344.184 where: short stacking energy: -123.958 Base-Backbone interact. energy: 2.427 local terms energy: -115.531690 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -504.107798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.107798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.244307 (E_RNA) where: Base-Base interactions energy: -380.626 where: short stacking energy: -143.132 Base-Backbone interact. energy: 0.728 local terms energy: -127.345542 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -36.131 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -378.243019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.243019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.314175 (E_RNA) where: Base-Base interactions energy: -277.343 where: short stacking energy: -95.920 Base-Backbone interact. energy: 4.854 local terms energy: -111.824737 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 6.071 (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: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -601.185666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.185666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.429650 (E_RNA) where: Base-Base interactions energy: -443.229 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.022 local terms energy: -158.178782 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -605.397319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.397319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.607662 (E_RNA) where: Base-Base interactions energy: -446.009 where: short stacking energy: -171.526 Base-Backbone interact. energy: 0.254 local terms energy: -159.852724 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -593.566723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.566723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.670933 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.167 local terms energy: -157.178011 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -589.138150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.138150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.283438 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.007 local terms energy: -152.025662 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -589.216254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.216254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.599157 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.001 local terms energy: -160.208224 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -557.402924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.402924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.970878 (E_RNA) where: Base-Base interactions energy: -416.793 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.003 local terms energy: -141.174525 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -571.467306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.467306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.546359 (E_RNA) where: Base-Base interactions energy: -411.721 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.575 local terms energy: -160.817048 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -459.428569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.428569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.809099 (E_RNA) where: Base-Base interactions energy: -353.267 where: short stacking energy: -125.083 Base-Backbone interact. energy: 0.868 local terms energy: -109.410672 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -512.297620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.297620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.012758 (E_RNA) where: Base-Base interactions energy: -381.506 where: short stacking energy: -143.748 Base-Backbone interact. energy: -0.167 local terms energy: -132.339621 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -418.192147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.192147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.876317 (E_RNA) where: Base-Base interactions energy: -317.029 where: short stacking energy: -118.578 Base-Backbone interact. energy: -0.396 local terms energy: -105.451339 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -612.099865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.099865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.560224 (E_RNA) where: Base-Base interactions energy: -452.879 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.115 local terms energy: -159.928177 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -606.764225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.764225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.084289 (E_RNA) where: Base-Base interactions energy: -444.025 where: short stacking energy: -171.299 Base-Backbone interact. energy: -0.042 local terms energy: -163.017393 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -595.923591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.923591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.136345 (E_RNA) where: Base-Base interactions energy: -440.760 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.239 local terms energy: -155.190952 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -586.445800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.445800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.920375 (E_RNA) where: Base-Base interactions energy: -438.295 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.001 local terms energy: -150.649498 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -586.344625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.344625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.599124 (E_RNA) where: Base-Base interactions energy: -430.783 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.415 local terms energy: -155.401988 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -49.435 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: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -566.994421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.994421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.473940 (E_RNA) where: Base-Base interactions energy: -416.008 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.012 local terms energy: -151.453727 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -562.855847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.855847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.053476 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.285 local terms energy: -146.114381 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -502.459970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.459970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.842636 (E_RNA) where: Base-Base interactions energy: -370.417 where: short stacking energy: -140.997 Base-Backbone interact. energy: 1.681 local terms energy: -139.106572 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -39.143 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: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -461.335769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.335769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.283691 (E_RNA) where: Base-Base interactions energy: -354.080 where: short stacking energy: -128.429 Base-Backbone interact. energy: -1.268 local terms energy: -111.936124 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -407.970934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.970934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.851201 (E_RNA) where: Base-Base interactions energy: -305.307 where: short stacking energy: -108.401 Base-Backbone interact. energy: 3.505 local terms energy: -114.048277 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -608.234073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.234073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.341769 (E_RNA) where: Base-Base interactions energy: -445.835 where: short stacking energy: -177.934 Base-Backbone interact. energy: -0.122 local terms energy: -162.384419 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -602.717343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.717343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.808849 (E_RNA) where: Base-Base interactions energy: -436.873 where: short stacking energy: -170.227 Base-Backbone interact. energy: 0.240 local terms energy: -166.175777 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -590.586940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.985528 (E_RNA) where: Base-Base interactions energy: -438.674 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.004 local terms energy: -154.458500 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -583.094954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.094954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.500022 (E_RNA) where: Base-Base interactions energy: -430.590 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.003 local terms energy: -153.182709 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -579.228353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.228353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.691669 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.125 local terms energy: -149.217728 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -578.623440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.623440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.869356 (E_RNA) where: Base-Base interactions energy: -420.336 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.001 local terms energy: -158.531747 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -565.948826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.948826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.435662 (E_RNA) where: Base-Base interactions energy: -418.633 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.003 local terms energy: -147.799403 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -523.749436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.749436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.074065 (E_RNA) where: Base-Base interactions energy: -388.570 where: short stacking energy: -146.741 Base-Backbone interact. energy: 0.256 local terms energy: -136.759958 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -442.474831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.474831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.368316 (E_RNA) where: Base-Base interactions energy: -336.114 where: short stacking energy: -114.295 Base-Backbone interact. energy: -1.362 local terms energy: -106.892212 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -456.023182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.023182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.662885 (E_RNA) where: Base-Base interactions energy: -343.446 where: short stacking energy: -123.818 Base-Backbone interact. energy: 1.760 local terms energy: -119.977335 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -613.827435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.827435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.930766 (E_RNA) where: Base-Base interactions energy: -446.737 where: short stacking energy: -172.626 Base-Backbone interact. energy: -0.001 local terms energy: -167.207815 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -598.965324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254944 (E_RNA) where: Base-Base interactions energy: -442.742 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.250 local terms energy: -156.263180 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -592.154388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.154388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.423199 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -163.923 Base-Backbone interact. energy: 0.728 local terms energy: -161.340384 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -585.281566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.281566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.390883 (E_RNA) where: Base-Base interactions energy: -430.150 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.007 local terms energy: -156.400214 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -570.754074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.754074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.067856 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.004 local terms energy: -154.359538 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -47.598 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: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -575.353939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.353939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.938329 (E_RNA) where: Base-Base interactions energy: -423.011 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.279 local terms energy: -152.647856 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -562.270099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.270099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.933601 (E_RNA) where: Base-Base interactions energy: -419.376 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.367 local terms energy: -143.792495 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -472.685405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.685405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.192360 (E_RNA) where: Base-Base interactions energy: -369.398 where: short stacking energy: -129.163 Base-Backbone interact. energy: 0.876 local terms energy: -110.670660 where: bonds (distance) C4'-P energy: -9.514 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 6.507 (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: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -528.140652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.140652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.863150 (E_RNA) where: Base-Base interactions energy: -396.288 where: short stacking energy: -141.591 Base-Backbone interact. energy: 2.002 local terms energy: -134.577426 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -37.755 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: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -488.388276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.388276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.002936 (E_RNA) where: Base-Base interactions energy: -372.231 where: short stacking energy: -134.063 Base-Backbone interact. energy: -0.130 local terms energy: -116.642146 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -34.163 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: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -607.840011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.840011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.134488 (E_RNA) where: Base-Base interactions energy: -439.514 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.061 local terms energy: -168.560086 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -606.725307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.725307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.923550 (E_RNA) where: Base-Base interactions energy: -442.777 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.042 local terms energy: -164.104537 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -587.316993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.316993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.911491 (E_RNA) where: Base-Base interactions energy: -436.380 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.006 local terms energy: -151.524624 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -582.264632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.264632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.560634 (E_RNA) where: Base-Base interactions energy: -429.828 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.282 local terms energy: -152.450581 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -48.687 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: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -587.591929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.591929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.177191 (E_RNA) where: Base-Base interactions energy: -441.102 where: short stacking energy: -175.503 Base-Backbone interact. energy: -0.211 local terms energy: -146.863964 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -578.239857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.239857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.476201 (E_RNA) where: Base-Base interactions energy: -428.700 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.247 local terms energy: -149.528837 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -566.846844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.846844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.190006 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.048 local terms energy: -149.131787 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -475.033322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.033322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.981948 (E_RNA) where: Base-Base interactions energy: -355.387 where: short stacking energy: -124.017 Base-Backbone interact. energy: 5.467 local terms energy: -129.062797 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -35.383 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: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -504.333578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.333578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.080426 (E_RNA) where: Base-Base interactions energy: -378.888 where: short stacking energy: -139.190 Base-Backbone interact. energy: -0.767 local terms energy: -127.425226 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -493.054024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.054024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.905623 (E_RNA) where: Base-Base interactions energy: -370.856 where: short stacking energy: -141.547 Base-Backbone interact. energy: -1.387 local terms energy: -122.662598 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -38.894 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: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -603.926443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.926443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.258773 (E_RNA) where: Base-Base interactions energy: -437.327 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.000 local terms energy: -166.931031 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -49.368 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: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -581.431253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.431253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.270370 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.001 local terms energy: -156.634530 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -594.059772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.059772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.519356 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.001 local terms energy: -164.157318 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -585.147714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.147714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.410321 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.003 local terms energy: -162.265772 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -571.327993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.327993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.681482 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.002 local terms energy: -146.781979 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -571.043372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.043372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.223967 (E_RNA) where: Base-Base interactions energy: -417.452 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.037 local terms energy: -154.635802 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -559.313288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.313288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.849841 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.003 local terms energy: -148.360831 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -49.584 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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -510.467780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.467780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.559711 (E_RNA) where: Base-Base interactions energy: -380.696 where: short stacking energy: -144.303 Base-Backbone interact. energy: 1.825 local terms energy: -132.688528 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -31.992 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: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -461.776883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.776883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.792428 (E_RNA) where: Base-Base interactions energy: -349.213 where: short stacking energy: -124.071 Base-Backbone interact. energy: -0.118 local terms energy: -115.461750 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -31.393 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: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -489.437130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.437130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.659193 (E_RNA) where: Base-Base interactions energy: -372.712 where: short stacking energy: -137.643 Base-Backbone interact. energy: 0.806 local terms energy: -119.753012 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -605.313177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.313177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.537147 (E_RNA) where: Base-Base interactions energy: -445.855 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.015 local terms energy: -160.104512 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -594.294551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.294551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.460463 (E_RNA) where: Base-Base interactions energy: -440.009 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.000 local terms energy: -154.823491 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -592.250065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.250065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.644928 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.001 local terms energy: -162.834741 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -49.877 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: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -588.925247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.336207 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.000 local terms energy: -159.023907 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -578.272192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.272192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.736085 (E_RNA) where: Base-Base interactions energy: -429.839 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.001 local terms energy: -149.506486 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -558.453433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.453433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.382356 (E_RNA) where: Base-Base interactions energy: -423.389 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.004 local terms energy: -136.939766 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -576.773359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.773359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.704678 (E_RNA) where: Base-Base interactions energy: -420.500 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.001 local terms energy: -157.204021 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -46.908 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: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -514.212724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.212724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.501554 (E_RNA) where: Base-Base interactions energy: -386.583 where: short stacking energy: -139.768 Base-Backbone interact. energy: -0.085 local terms energy: -128.834083 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -37.037 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: 430 Temperature: 1.300000 Total energy: -449.801529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.801529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.688243 (E_RNA) where: Base-Base interactions energy: -339.687 where: short stacking energy: -119.098 Base-Backbone interact. energy: 0.061 local terms energy: -112.062397 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -478.735164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.735164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.774644 (E_RNA) where: Base-Base interactions energy: -361.392 where: short stacking energy: -134.023 Base-Backbone interact. energy: -0.488 local terms energy: -119.894761 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -35.646 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: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -597.805924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.805924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.229976 (E_RNA) where: Base-Base interactions energy: -435.875 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.395 local terms energy: -161.960545 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -601.324092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.324092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.597709 (E_RNA) where: Base-Base interactions energy: -441.429 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.004 local terms energy: -160.164533 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -579.475860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.475860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.961412 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.003 local terms energy: -144.129550 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -590.320186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.021641 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.002 local terms energy: -160.553190 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -577.318783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.538608 (E_RNA) where: Base-Base interactions energy: -424.480 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.002 local terms energy: -153.763336 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -578.370167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.370167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.576075 (E_RNA) where: Base-Base interactions energy: -428.828 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.001 local terms energy: -149.746807 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -565.623720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.623720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.843170 (E_RNA) where: Base-Base interactions energy: -427.863 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.003 local terms energy: -138.008703 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -492.357963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.357963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.284941 (E_RNA) where: Base-Base interactions energy: -376.277 where: short stacking energy: -128.553 Base-Backbone interact. energy: 0.549 local terms energy: -117.557446 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -33.044 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: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -469.086256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.086256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.723935 (E_RNA) where: Base-Base interactions energy: -346.523 where: short stacking energy: -136.755 Base-Backbone interact. energy: 4.608 local terms energy: -129.808191 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 2.638 (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: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -502.516532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.516532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.859892 (E_RNA) where: Base-Base interactions energy: -379.027 where: short stacking energy: -139.132 Base-Backbone interact. energy: 0.325 local terms energy: -126.158209 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -37.921 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: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -608.162202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.162202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.737704 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.000 local terms energy: -167.416797 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -601.946585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.946585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.176829 (E_RNA) where: Base-Base interactions energy: -448.679 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.001 local terms energy: -153.496828 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -599.344536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.344536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.716728 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.004 local terms energy: -168.462294 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -568.333303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.333303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.838726 (E_RNA) where: Base-Base interactions energy: -426.423 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.175 local terms energy: -142.953262 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -579.270120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.270120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.145862 (E_RNA) where: Base-Base interactions energy: -417.780 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.012 local terms energy: -162.354313 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -565.370571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.370571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.941042 (E_RNA) where: Base-Base interactions energy: -417.161 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.007 local terms energy: -149.060835 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -568.743079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.743079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.034201 (E_RNA) where: Base-Base interactions energy: -414.316 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.058 local terms energy: -154.660445 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -504.375556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.375556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.330898 (E_RNA) where: Base-Base interactions energy: -374.569 where: short stacking energy: -135.922 Base-Backbone interact. energy: -1.333 local terms energy: -131.428578 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -34.040 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: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -527.819294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.819294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.735264 (E_RNA) where: Base-Base interactions energy: -386.185 where: short stacking energy: -141.384 Base-Backbone interact. energy: 0.904 local terms energy: -144.454254 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -40.419 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: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -499.606735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.606735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.935735 (E_RNA) where: Base-Base interactions energy: -379.917 where: short stacking energy: -142.137 Base-Backbone interact. energy: -0.217 local terms energy: -120.801807 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -37.466 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: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -612.111223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.111223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.274082 (E_RNA) where: Base-Base interactions energy: -446.101 where: short stacking energy: -172.951 Base-Backbone interact. energy: -0.001 local terms energy: -166.172501 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.453 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: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -609.189256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.189256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.982585 (E_RNA) where: Base-Base interactions energy: -444.747 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.158 local terms energy: -165.078405 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -50.667 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: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -600.337496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.337496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.542177 (E_RNA) where: Base-Base interactions energy: -440.064 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.122 local terms energy: -160.355875 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -571.072067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.072067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.974838 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -155.363 Base-Backbone interact. energy: -0.002 local terms energy: -149.651713 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -590.564247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.564247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.897907 (E_RNA) where: Base-Base interactions energy: -427.917 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.211 local terms energy: -163.875951 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -558.197574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.197574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.536078 (E_RNA) where: Base-Base interactions energy: -417.061 where: short stacking energy: -157.282 Base-Backbone interact. energy: -0.003 local terms energy: -141.941098 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -566.663583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.663583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.416684 (E_RNA) where: Base-Base interactions energy: -412.391 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.792 local terms energy: -154.233312 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.367 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: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -522.490852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.490852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.574319 (E_RNA) where: Base-Base interactions energy: -388.821 where: short stacking energy: -142.623 Base-Backbone interact. energy: -0.610 local terms energy: -135.143343 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -39.842 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: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -497.896741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.896741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.802872 (E_RNA) where: Base-Base interactions energy: -371.970 where: short stacking energy: -139.719 Base-Backbone interact. energy: 1.796 local terms energy: -131.628383 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 3.906 (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: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -500.463349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.463349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.568494 (E_RNA) where: Base-Base interactions energy: -369.354 where: short stacking energy: -139.904 Base-Backbone interact. energy: -2.241 local terms energy: -130.973815 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -38.925 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: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -609.795519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.795519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.900771 (E_RNA) where: Base-Base interactions energy: -449.415 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.001 local terms energy: -160.484904 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -594.539512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.539512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.811879 (E_RNA) where: Base-Base interactions energy: -442.792 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.001 local terms energy: -152.018463 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -590.746312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.746312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.113714 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.414 local terms energy: -158.123371 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -49.979 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: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -575.144309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.144309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.799838 (E_RNA) where: Base-Base interactions energy: -424.989 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.008 local terms energy: -153.037243 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -586.514612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.514612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.928961 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.575 local terms energy: -156.240553 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -564.607482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.607482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.835579 (E_RNA) where: Base-Base interactions energy: -412.651 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.290 local terms energy: -153.754217 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -569.668773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.668773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.815971 (E_RNA) where: Base-Base interactions energy: -417.116 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.008 local terms energy: -152.692257 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -512.972768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.972768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.675245 (E_RNA) where: Base-Base interactions energy: -384.623 where: short stacking energy: -146.511 Base-Backbone interact. energy: -0.518 local terms energy: -128.533996 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -509.765459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.765459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.460060 (E_RNA) where: Base-Base interactions energy: -383.305 where: short stacking energy: -145.659 Base-Backbone interact. energy: 2.568 local terms energy: -131.723599 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -38.382 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: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -494.283105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.283105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.029692 (E_RNA) where: Base-Base interactions energy: -381.534 where: short stacking energy: -142.801 Base-Backbone interact. energy: -0.123 local terms energy: -115.373512 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -39.194 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -601.476449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.476449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.665602 (E_RNA) where: Base-Base interactions energy: -443.011 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.009 local terms energy: -158.645192 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -593.789552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.789552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.158804 (E_RNA) where: Base-Base interactions energy: -439.795 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.787 local terms energy: -155.053457 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -591.040957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.040957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.182741 (E_RNA) where: Base-Base interactions energy: -434.682 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.242 local terms energy: -156.258634 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -587.021326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.021326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.257426 (E_RNA) where: Base-Base interactions energy: -432.469 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.001 local terms energy: -155.647029 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -560.852757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.852757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.162063 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.001 local terms energy: -149.027914 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -556.381949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.381949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.859695 (E_RNA) where: Base-Base interactions energy: -415.276 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.413 local terms energy: -142.585742 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -573.984637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.984637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.230075 (E_RNA) where: Base-Base interactions energy: -425.951 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.280 local terms energy: -147.999442 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -50.553 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: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -514.848474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.848474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.460251 (E_RNA) where: Base-Base interactions energy: -384.460 where: short stacking energy: -145.354 Base-Backbone interact. energy: 6.351 local terms energy: -140.350998 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -42.547 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: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -487.555257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.555257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.374797 (E_RNA) where: Base-Base interactions energy: -376.855 where: short stacking energy: -136.360 Base-Backbone interact. energy: -0.912 local terms energy: -115.607689 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 5.820 (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: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -496.963790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.963790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.508996 (E_RNA) where: Base-Base interactions energy: -370.033 where: short stacking energy: -138.326 Base-Backbone interact. energy: -0.710 local terms energy: -127.765544 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 1.545 (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: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -608.185951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.185951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.465591 (E_RNA) where: Base-Base interactions energy: -447.242 where: short stacking energy: -175.195 Base-Backbone interact. energy: -0.001 local terms energy: -161.222505 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -603.852793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.852793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.041863 (E_RNA) where: Base-Base interactions energy: -443.972 where: short stacking energy: -175.729 Base-Backbone interact. energy: -0.460 local terms energy: -160.584879 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -589.539399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.539399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.663319 (E_RNA) where: Base-Base interactions energy: -422.783 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.002 local terms energy: -166.878794 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -588.383104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.383104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.267106 (E_RNA) where: Base-Base interactions energy: -432.935 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.265 local terms energy: -156.067613 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -570.453934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.453934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.201807 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.004 local terms energy: -149.248854 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -557.583230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.583230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.420895 (E_RNA) where: Base-Base interactions energy: -420.930 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.174 local terms energy: -140.264136 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.947 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -583.044270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.044270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.186508 (E_RNA) where: Base-Base interactions energy: -425.862 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.002 local terms energy: -157.323428 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -496.042904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.042904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.260462 (E_RNA) where: Base-Base interactions energy: -376.062 where: short stacking energy: -131.910 Base-Backbone interact. energy: 0.154 local terms energy: -122.352331 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -34.634 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: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -505.689423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.689423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.757964 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -142.858 Base-Backbone interact. energy: -0.455 local terms energy: -132.253782 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -37.213 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: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -485.736489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.736489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.799243 (E_RNA) where: Base-Base interactions energy: -364.761 where: short stacking energy: -135.832 Base-Backbone interact. energy: -2.740 local terms energy: -120.298523 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -608.827370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.827370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.080894 (E_RNA) where: Base-Base interactions energy: -449.959 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.001 local terms energy: -159.121807 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -596.920162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.920162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.627755 (E_RNA) where: Base-Base interactions energy: -441.685 where: short stacking energy: -170.089 Base-Backbone interact. energy: -0.001 local terms energy: -156.339191 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -590.730412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.730412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.822513 (E_RNA) where: Base-Base interactions energy: -428.859 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.001 local terms energy: -161.962623 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -583.373703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.373703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.593907 (E_RNA) where: Base-Base interactions energy: -431.124 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.011 local terms energy: -154.432822 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -574.575520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.575520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.090175 (E_RNA) where: Base-Base interactions energy: -425.911 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.006 local terms energy: -149.172922 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -577.517393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.517393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.003818 (E_RNA) where: Base-Base interactions energy: -426.566 where: short stacking energy: -172.110 Base-Backbone interact. energy: -0.001 local terms energy: -151.436642 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -50.328 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: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -565.565095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.565095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.835698 (E_RNA) where: Base-Base interactions energy: -424.807 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.002 local terms energy: -142.690769 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -506.402464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.402464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.197819 (E_RNA) where: Base-Base interactions energy: -379.645 where: short stacking energy: -133.452 Base-Backbone interact. energy: 0.418 local terms energy: -127.971415 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -493.849808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.849808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.593569 (E_RNA) where: Base-Base interactions energy: -382.616 where: short stacking energy: -141.627 Base-Backbone interact. energy: 3.248 local terms energy: -116.224988 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -35.373 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: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -484.047077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.047077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.942673 (E_RNA) where: Base-Base interactions energy: -353.068 where: short stacking energy: -125.353 Base-Backbone interact. energy: 0.322 local terms energy: -133.196141 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -38.625 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: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -608.994277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.994277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.307239 (E_RNA) where: Base-Base interactions energy: -440.825 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.000 local terms energy: -168.481500 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -594.993374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.993374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.152355 (E_RNA) where: Base-Base interactions energy: -441.836 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.009 local terms energy: -153.307086 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -585.286704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.744943 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.003 local terms energy: -149.664176 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -586.967114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.967114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.545060 (E_RNA) where: Base-Base interactions energy: -437.475 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.003 local terms energy: -150.067363 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -576.285995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.285995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.882903 (E_RNA) where: Base-Base interactions energy: -431.356 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.001 local terms energy: -145.525767 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -584.092095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.092095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.357991 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.672 local terms energy: -149.224705 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -571.836010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.836010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.169813 (E_RNA) where: Base-Base interactions energy: -421.816 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.001 local terms energy: -150.909538 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -502.105664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.105664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.213767 (E_RNA) where: Base-Base interactions energy: -377.474 where: short stacking energy: -140.686 Base-Backbone interact. energy: -0.181 local terms energy: -125.559183 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -493.450413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.450413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.106020 (E_RNA) where: Base-Base interactions energy: -364.085 where: short stacking energy: -138.064 Base-Backbone interact. energy: -1.013 local terms energy: -131.008224 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -39.609 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: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -498.157518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.157518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.402396 (E_RNA) where: Base-Base interactions energy: -371.929 where: short stacking energy: -131.486 Base-Backbone interact. energy: 0.707 local terms energy: -129.180121 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -607.928681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.928681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.287313 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.575 local terms energy: -165.272010 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -589.474157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.474157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.876820 (E_RNA) where: Base-Base interactions energy: -424.834 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.000 local terms energy: -165.042807 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -48.089 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: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -588.859678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.859678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.752533 (E_RNA) where: Base-Base interactions energy: -427.707 where: short stacking energy: -156.272 Base-Backbone interact. energy: -0.001 local terms energy: -162.044415 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -51.398 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: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -594.882208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.882208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.258441 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.291 local terms energy: -163.901936 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -576.199906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.199906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.940066 (E_RNA) where: Base-Base interactions energy: -418.957 where: short stacking energy: -153.027 Base-Backbone interact. energy: 1.723 local terms energy: -159.706285 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -49.613 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: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -561.661061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.661061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.233026 (E_RNA) where: Base-Base interactions energy: -418.376 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.002 local terms energy: -143.854553 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -578.999560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.999560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.604984 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.122 local terms energy: -159.199540 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -47.998 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -485.724477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.724477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.233708 (E_RNA) where: Base-Base interactions energy: -353.309 where: short stacking energy: -127.429 Base-Backbone interact. energy: -0.986 local terms energy: -134.938763 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -499.792687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.792687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.792654 (E_RNA) where: Base-Base interactions energy: -379.438 where: short stacking energy: -142.666 Base-Backbone interact. energy: -0.868 local terms energy: -121.487023 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -506.677844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.677844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.875307 (E_RNA) where: Base-Base interactions energy: -376.186 where: short stacking energy: -143.260 Base-Backbone interact. energy: -0.081 local terms energy: -132.608773 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -38.384 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: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -602.950335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.950335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.067848 (E_RNA) where: Base-Base interactions energy: -432.418 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.005 local terms energy: -170.645401 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -588.312692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.312692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.773958 (E_RNA) where: Base-Base interactions energy: -432.516 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.178 local terms energy: -156.080458 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -48.847 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: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -594.144561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.144561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198503 (E_RNA) where: Base-Base interactions energy: -432.815 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.281 local terms energy: -161.102534 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -584.608343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.608343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.041415 (E_RNA) where: Base-Base interactions energy: -428.887 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.643 local terms energy: -155.913482 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -576.896810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.896810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.166110 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.096 local terms energy: -149.624882 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -571.315009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.315009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.113818 (E_RNA) where: Base-Base interactions energy: -423.287 where: short stacking energy: -162.094 Base-Backbone interact. energy: 0.979 local terms energy: -149.805429 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -47.824 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: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -569.083439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.083439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.929425 (E_RNA) where: Base-Base interactions energy: -422.427 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.213 local terms energy: -147.290028 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -48.589 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: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -514.904401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.904401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.431596 (E_RNA) where: Base-Base interactions energy: -382.523 where: short stacking energy: -144.062 Base-Backbone interact. energy: 0.414 local terms energy: -137.322653 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 4.527 (S_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: -490.081805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.081805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.870657 (E_RNA) where: Base-Base interactions energy: -361.940 where: short stacking energy: -138.391 Base-Backbone interact. energy: -0.061 local terms energy: -131.869648 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -36.363 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: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -479.736416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.736416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.602812 (E_RNA) where: Base-Base interactions energy: -365.707 where: short stacking energy: -130.507 Base-Backbone interact. energy: 0.051 local terms energy: -117.946502 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -40.186 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: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -605.795684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.795684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.350420 (E_RNA) where: Base-Base interactions energy: -441.401 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.124 local terms energy: -164.824918 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -593.716904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.716904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023510 (E_RNA) where: Base-Base interactions energy: -436.347 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.000 local terms energy: -157.675661 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -594.826668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.826668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.918179 (E_RNA) where: Base-Base interactions energy: -436.273 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.001 local terms energy: -159.338750 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -587.028009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.028009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.696028 (E_RNA) where: Base-Base interactions energy: -430.428 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.000 local terms energy: -157.267535 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -572.191875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.191875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.574943 (E_RNA) where: Base-Base interactions energy: -419.569 where: short stacking energy: -153.624 Base-Backbone interact. energy: -0.005 local terms energy: -153.000263 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -584.433309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.433309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.683458 (E_RNA) where: Base-Base interactions energy: -430.041 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.008 local terms energy: -154.634540 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -563.283300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.283300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.671045 (E_RNA) where: Base-Base interactions energy: -418.121 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.332 local terms energy: -145.811796 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -508.863876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.863876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.812428 (E_RNA) where: Base-Base interactions energy: -380.527 where: short stacking energy: -141.814 Base-Backbone interact. energy: 0.331 local terms energy: -130.617143 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 1.949 (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: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -508.582167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.582167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.239466 (E_RNA) where: Base-Base interactions energy: -378.521 where: short stacking energy: -142.491 Base-Backbone interact. energy: 1.027 local terms energy: -131.745659 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -38.655 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: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -468.487995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.487995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.455004 (E_RNA) where: Base-Base interactions energy: -356.571 where: short stacking energy: -129.804 Base-Backbone interact. energy: -1.038 local terms energy: -114.845492 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -602.577220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.069802 (E_RNA) where: Base-Base interactions energy: -444.214 where: short stacking energy: -172.912 Base-Backbone interact. energy: -0.000 local terms energy: -158.855936 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -597.456022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.456022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.524378 (E_RNA) where: Base-Base interactions energy: -439.255 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.001 local terms energy: -158.268528 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -598.044459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.044459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.406038 (E_RNA) where: Base-Base interactions energy: -442.187 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.242 local terms energy: -155.977102 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -51.558 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: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -587.724314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.724314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.212307 (E_RNA) where: Base-Base interactions energy: -436.591 where: short stacking energy: -173.146 Base-Backbone interact. energy: -0.411 local terms energy: -151.603354 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -584.830530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.830530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.163019 (E_RNA) where: Base-Base interactions energy: -427.602 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.000 local terms energy: -157.561245 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -566.999203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.999203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892302 (E_RNA) where: Base-Base interactions energy: -417.985 where: short stacking energy: -160.820 Base-Backbone interact. energy: 0.215 local terms energy: -150.590204 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -554.418769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.418769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.262084 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.247 local terms energy: -130.209685 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -47.397 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: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -507.645481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.645481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.568209 (E_RNA) where: Base-Base interactions energy: -381.933 where: short stacking energy: -145.434 Base-Backbone interact. energy: 0.484 local terms energy: -129.119792 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -36.686 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: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -505.082162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.082162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.719898 (E_RNA) where: Base-Base interactions energy: -371.234 where: short stacking energy: -127.493 Base-Backbone interact. energy: -0.501 local terms energy: -136.985262 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -40.186 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: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -500.157460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.157460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.431594 (E_RNA) where: Base-Base interactions energy: -378.570 where: short stacking energy: -137.588 Base-Backbone interact. energy: -0.018 local terms energy: -123.843231 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -608.523266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.523266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.904235 (E_RNA) where: Base-Base interactions energy: -438.325 where: short stacking energy: -175.309 Base-Backbone interact. energy: -0.006 local terms energy: -170.573125 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -50.107 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: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -597.600460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.600460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.972660 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.042 local terms energy: -162.489322 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -595.138988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.138988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.472684 (E_RNA) where: Base-Base interactions energy: -438.872 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.003 local terms energy: -156.597354 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -50.175 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: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -577.444778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.444778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.586617 (E_RNA) where: Base-Base interactions energy: -418.887 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.006 local terms energy: -159.693000 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.541 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: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -584.464867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.464867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.776834 (E_RNA) where: Base-Base interactions energy: -434.842 where: short stacking energy: -173.458 Base-Backbone interact. energy: -0.001 local terms energy: -149.934104 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -578.407529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.407529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.740599 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.004 local terms energy: -151.143222 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -51.181 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: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -562.474131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.474131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.230489 (E_RNA) where: Base-Base interactions energy: -420.032 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.165 local terms energy: -143.033631 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -503.132715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.132715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.519043 (E_RNA) where: Base-Base interactions energy: -373.051 where: short stacking energy: -131.060 Base-Backbone interact. energy: 3.569 local terms energy: -136.037725 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -508.597588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.597588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.113461 (E_RNA) where: Base-Base interactions energy: -374.176 where: short stacking energy: -141.444 Base-Backbone interact. energy: 0.720 local terms energy: -139.657322 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -503.676032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.676032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.493577 (E_RNA) where: Base-Base interactions energy: -379.702 where: short stacking energy: -140.517 Base-Backbone interact. energy: 3.832 local terms energy: -128.623442 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -39.238 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: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -601.629244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.629244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.829587 (E_RNA) where: Base-Base interactions energy: -445.738 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.001 local terms energy: -156.090496 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -49.369 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: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -595.116753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.116753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.371934 (E_RNA) where: Base-Base interactions energy: -435.950 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.000 local terms energy: -159.584690 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -584.186998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.186998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390842 (E_RNA) where: Base-Base interactions energy: -433.530 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.001 local terms energy: -150.860413 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -589.682710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.682710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.886034 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.041 local terms energy: -161.513939 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -590.213460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.213460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.451844 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.002 local terms energy: -153.944374 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -576.780322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.780322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.229596 (E_RNA) where: Base-Base interactions energy: -418.777 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.002 local terms energy: -158.451252 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -560.879634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.879634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.329255 (E_RNA) where: Base-Base interactions energy: -408.031 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.077 local terms energy: -153.221445 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -48.911 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: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -497.364282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.364282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.077979 (E_RNA) where: Base-Base interactions energy: -367.445 where: short stacking energy: -133.049 Base-Backbone interact. energy: 0.330 local terms energy: -133.962529 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -35.023 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: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -497.681244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.681244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.129273 (E_RNA) where: Base-Base interactions energy: -386.753 where: short stacking energy: -144.540 Base-Backbone interact. energy: 1.023 local terms energy: -115.399282 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 3.448 (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: 444 Temperature: 1.350000 Total energy: -496.277411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.277411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.152926 (E_RNA) where: Base-Base interactions energy: -362.982 where: short stacking energy: -129.214 Base-Backbone interact. energy: -0.297 local terms energy: -135.873945 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -40.222 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: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -612.325114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.325114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.685600 (E_RNA) where: Base-Base interactions energy: -440.448 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.004 local terms energy: -172.233306 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -597.596991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.596991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.900960 (E_RNA) where: Base-Base interactions energy: -437.773 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.157 local terms energy: -159.970741 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -580.678474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.678474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924525 (E_RNA) where: Base-Base interactions energy: -427.095 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.127 local terms energy: -153.702487 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.013 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: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -586.296506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.296506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.824757 (E_RNA) where: Base-Base interactions energy: -430.031 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.213 local terms energy: -156.581502 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -50.942 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: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -580.486986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.486986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.613738 (E_RNA) where: Base-Base interactions energy: -433.600 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.001 local terms energy: -147.012785 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -570.999292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.999292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.690910 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.094 local terms energy: -159.412655 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -571.151125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.151125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.599524 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.003 local terms energy: -149.303568 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -508.505363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.505363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.358962 (E_RNA) where: Base-Base interactions energy: -375.356 where: short stacking energy: -139.332 Base-Backbone interact. energy: 1.280 local terms energy: -135.283046 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -498.151410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.151410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.071105 (E_RNA) where: Base-Base interactions energy: -365.162 where: short stacking energy: -131.685 Base-Backbone interact. energy: -0.463 local terms energy: -136.445943 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -39.791 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: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -494.775347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.775347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.374715 (E_RNA) where: Base-Base interactions energy: -382.155 where: short stacking energy: -145.083 Base-Backbone interact. energy: -0.713 local terms energy: -119.507147 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -601.617844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.617844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.084415 (E_RNA) where: Base-Base interactions energy: -439.544 where: short stacking energy: -169.778 Base-Backbone interact. energy: -0.989 local terms energy: -161.550949 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -596.198460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.198460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.357151 (E_RNA) where: Base-Base interactions energy: -444.790 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.001 local terms energy: -151.619967 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -586.750579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.750579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.014296 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.001 local terms energy: -153.585394 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -577.492469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.492469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.885258 (E_RNA) where: Base-Base interactions energy: -424.724 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.047 local terms energy: -153.113968 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -571.508845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.508845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.792286 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -165.093 Base-Backbone interact. energy: 0.008 local terms energy: -144.459106 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -46.369 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: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -568.142267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.142267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.032575 (E_RNA) where: Base-Base interactions energy: -422.925 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.160 local terms energy: -145.947316 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -47.367 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: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -570.779694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.779694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.059185 (E_RNA) where: Base-Base interactions energy: -417.748 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.001 local terms energy: -154.203403 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -507.636759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.636759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.833639 (E_RNA) where: Base-Base interactions energy: -369.717 where: short stacking energy: -137.635 Base-Backbone interact. energy: -0.151 local terms energy: -139.965673 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -37.952 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: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -497.139567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.139567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.577822 (E_RNA) where: Base-Base interactions energy: -361.926 where: short stacking energy: -125.933 Base-Backbone interact. energy: -0.036 local terms energy: -138.615515 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -34.441 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: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -495.995903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.995903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.347495 (E_RNA) where: Base-Base interactions energy: -374.065 where: short stacking energy: -137.677 Base-Backbone interact. energy: -0.847 local terms energy: -125.435607 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -607.937574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.937574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.152190 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.007 local terms energy: -176.884718 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -597.187492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.187492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.472408 (E_RNA) where: Base-Base interactions energy: -448.829 where: short stacking energy: -173.041 Base-Backbone interact. energy: -0.212 local terms energy: -148.431476 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -586.862204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.862204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.583620 (E_RNA) where: Base-Base interactions energy: -434.708 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.052 local terms energy: -152.840704 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -580.210997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.210997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.871492 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.004 local terms energy: -154.675412 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -569.716052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.716052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.234475 (E_RNA) where: Base-Base interactions energy: -416.737 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.000 local terms energy: -153.496954 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.821 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: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -588.102080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.102080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.293401 (E_RNA) where: Base-Base interactions energy: -440.452 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.002 local terms energy: -147.839129 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -49.983 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: 447 Temperature: 1.200000 Total energy: -566.756363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.756363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.344993 (E_RNA) where: Base-Base interactions energy: -416.543 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.086 local terms energy: -150.716249 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -49.424 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: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -504.336176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.336176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.152171 (E_RNA) where: Base-Base interactions energy: -392.804 where: short stacking energy: -142.508 Base-Backbone interact. energy: -0.009 local terms energy: -112.339731 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -34.543 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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -507.838705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.838705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.480551 (E_RNA) where: Base-Base interactions energy: -372.481 where: short stacking energy: -137.511 Base-Backbone interact. energy: 0.155 local terms energy: -140.154884 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -42.331 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: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -481.482398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.482398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.679404 (E_RNA) where: Base-Base interactions energy: -355.683 where: short stacking energy: -131.012 Base-Backbone interact. energy: 0.011 local terms energy: -128.007545 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -38.238 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: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -601.271499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.271499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.456597 (E_RNA) where: Base-Base interactions energy: -442.298 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.043 local terms energy: -159.784816 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -605.307508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.307508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.618705 (E_RNA) where: Base-Base interactions energy: -450.958 where: short stacking energy: -171.729 Base-Backbone interact. energy: 0.196 local terms energy: -154.857007 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -594.431797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.431797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.753685 (E_RNA) where: Base-Base interactions energy: -427.695 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.117 local terms energy: -166.941706 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -581.233014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.233014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319968 (E_RNA) where: Base-Base interactions energy: -432.129 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.002 local terms energy: -149.735140 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -579.708217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.708217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.133194 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.002 local terms energy: -149.144540 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -569.738369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.738369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.487712 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.001 local terms energy: -147.504466 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -49.519 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: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -563.657519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.657519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.378975 (E_RNA) where: Base-Base interactions energy: -413.657 where: short stacking energy: -148.347 Base-Backbone interact. energy: -0.433 local terms energy: -150.289896 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -512.752281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.752281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.219610 (E_RNA) where: Base-Base interactions energy: -390.784 where: short stacking energy: -142.692 Base-Backbone interact. energy: -0.276 local terms energy: -126.159009 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 4.467 (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: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -497.805219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.805219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.725240 (E_RNA) where: Base-Base interactions energy: -373.082 where: short stacking energy: -139.161 Base-Backbone interact. energy: 1.265 local terms energy: -126.908371 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -34.887 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: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -496.535569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.535569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.605928 (E_RNA) where: Base-Base interactions energy: -374.420 where: short stacking energy: -140.080 Base-Backbone interact. energy: 0.539 local terms energy: -125.725282 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -41.229 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: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -609.863234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.863234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.961470 (E_RNA) where: Base-Base interactions energy: -447.253 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.001 local terms energy: -162.707331 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -598.547339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.547339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.261647 (E_RNA) where: Base-Base interactions energy: -444.831 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.003 local terms energy: -154.426887 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -48.758 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: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -600.787386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.787386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.068587 (E_RNA) where: Base-Base interactions energy: -435.871 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.005 local terms energy: -165.192693 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -589.145784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.145784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.228276 (E_RNA) where: Base-Base interactions energy: -436.405 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.005 local terms energy: -152.818006 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -572.958318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.958318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.622139 (E_RNA) where: Base-Base interactions energy: -427.432 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.007 local terms energy: -146.182750 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -563.462634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.462634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.493553 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.016 local terms energy: -130.234596 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -564.013369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.013369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.958203 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.177 local terms energy: -144.819911 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -48.710 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: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -507.928526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.928526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.591866 (E_RNA) where: Base-Base interactions energy: -369.753 where: short stacking energy: -133.468 Base-Backbone interact. energy: -0.353 local terms energy: -139.485639 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -507.930854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.930854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.974482 (E_RNA) where: Base-Base interactions energy: -389.235 where: short stacking energy: -136.243 Base-Backbone interact. energy: -0.129 local terms energy: -120.610156 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -10.926 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -488.747655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.747655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.957227 (E_RNA) where: Base-Base interactions energy: -369.234 where: short stacking energy: -132.206 Base-Backbone interact. energy: 1.726 local terms energy: -124.857565 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -611.277136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.277136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.525559 (E_RNA) where: Base-Base interactions energy: -446.679 where: short stacking energy: -173.444 Base-Backbone interact. energy: -0.280 local terms energy: -164.566158 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -51.162 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: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -600.758480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.758480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.221334 (E_RNA) where: Base-Base interactions energy: -442.428 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.017 local terms energy: -158.776518 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -48.204 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: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -591.829229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.829229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.975561 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.001 local terms energy: -163.806754 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -589.894765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.894765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.076451 (E_RNA) where: Base-Base interactions energy: -437.377 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.001 local terms energy: -152.698881 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -578.029252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.029252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.395656 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.000 local terms energy: -151.455574 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -570.297567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.297567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.745523 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.002 local terms energy: -156.700949 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.282 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: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -564.634233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.634233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.896962 (E_RNA) where: Base-Base interactions energy: -409.895 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.001 local terms energy: -155.000860 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.829 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: 450 Temperature: 1.250000 Total energy: -514.855331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.855331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.679870 (E_RNA) where: Base-Base interactions energy: -378.735 where: short stacking energy: -138.407 Base-Backbone interact. energy: 2.140 local terms energy: -140.084284 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -39.880 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: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -502.199902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.199902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.269578 (E_RNA) where: Base-Base interactions energy: -374.781 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.175 local terms energy: -131.313822 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -489.204382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.204382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.381452 (E_RNA) where: Base-Base interactions energy: -366.787 where: short stacking energy: -138.265 Base-Backbone interact. energy: 0.535 local terms energy: -125.129676 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -604.356486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.356486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.384576 (E_RNA) where: Base-Base interactions energy: -440.018 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.157 local terms energy: -164.209815 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -599.604561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.736097 (E_RNA) where: Base-Base interactions energy: -442.538 where: short stacking energy: -173.082 Base-Backbone interact. energy: -0.001 local terms energy: -157.196827 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -582.461554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.461554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.838777 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.008 local terms energy: -165.239419 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.089 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: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -580.990998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.990998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.589626 (E_RNA) where: Base-Base interactions energy: -425.100 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.299 local terms energy: -158.347713 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -572.740381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.740381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.190645 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.006 local terms energy: -148.512741 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -571.239828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.239828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.055330 (E_RNA) where: Base-Base interactions energy: -413.378 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.000 local terms energy: -158.676923 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -50.680 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: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -576.233006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.233006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.631949 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.002 local terms energy: -155.494470 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -47.991 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: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -499.741351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.741351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.944501 (E_RNA) where: Base-Base interactions energy: -383.574 where: short stacking energy: -142.020 Base-Backbone interact. energy: -0.027 local terms energy: -119.496303 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -512.509087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.509087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.506062 (E_RNA) where: Base-Base interactions energy: -375.805 where: short stacking energy: -142.641 Base-Backbone interact. energy: 0.284 local terms energy: -139.984324 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -37.434 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: 451 Temperature: 1.350000 Total energy: -490.138844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.138844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.428065 (E_RNA) where: Base-Base interactions energy: -379.361 where: short stacking energy: -138.734 Base-Backbone interact. energy: 4.241 local terms energy: -119.307582 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -597.905879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.905879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.449481 (E_RNA) where: Base-Base interactions energy: -441.329 where: short stacking energy: -172.438 Base-Backbone interact. energy: -0.003 local terms energy: -157.117717 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -597.362823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.362823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.977502 (E_RNA) where: Base-Base interactions energy: -441.845 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.003 local terms energy: -156.129893 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.502 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: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -595.097771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.097771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.214438 (E_RNA) where: Base-Base interactions energy: -436.068 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.086 local terms energy: -160.060244 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -51.012 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: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -586.600308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.600308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.347176 (E_RNA) where: Base-Base interactions energy: -423.076 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.001 local terms energy: -166.562272 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -585.348824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.348824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.793387 (E_RNA) where: Base-Base interactions energy: -424.313 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.239 local terms energy: -161.241762 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -577.814572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.814572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.086069 (E_RNA) where: Base-Base interactions energy: -429.210 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.001 local terms energy: -148.874457 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -562.544534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.544534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.908808 (E_RNA) where: Base-Base interactions energy: -416.022 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.021 local terms energy: -146.865431 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -46.176 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: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -505.758081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.758081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.015427 (E_RNA) where: Base-Base interactions energy: -378.412 where: short stacking energy: -135.803 Base-Backbone interact. energy: 0.433 local terms energy: -130.036532 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -39.910 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: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -505.590022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.590022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.510131 (E_RNA) where: Base-Base interactions energy: -381.167 where: short stacking energy: -133.423 Base-Backbone interact. energy: -0.542 local terms energy: -124.801432 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -36.684 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: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -495.229235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.229235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.291059 (E_RNA) where: Base-Base interactions energy: -372.872 where: short stacking energy: -142.448 Base-Backbone interact. energy: -1.141 local terms energy: -123.278146 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -598.780302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.780302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.385716 (E_RNA) where: Base-Base interactions energy: -443.668 where: short stacking energy: -175.330 Base-Backbone interact. energy: -0.004 local terms energy: -155.713607 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -47.119 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: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -598.224412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.224412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.090421 (E_RNA) where: Base-Base interactions energy: -437.088 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.001 local terms energy: -162.001962 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -593.310302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.310302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032554 (E_RNA) where: Base-Base interactions energy: -440.493 where: short stacking energy: -171.646 Base-Backbone interact. energy: 0.668 local terms energy: -154.207860 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -593.552909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.552909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.687466 (E_RNA) where: Base-Base interactions energy: -446.406 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.001 local terms energy: -147.281113 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -580.187745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.187745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.535351 (E_RNA) where: Base-Base interactions energy: -425.911 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.006 local terms energy: -154.727432 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -583.908760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.908760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.529910 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.000 local terms energy: -161.347011 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -559.575300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.575300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.441840 (E_RNA) where: Base-Base interactions energy: -414.217 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.017 local terms energy: -147.351700 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -508.971264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.971264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.022989 (E_RNA) where: Base-Base interactions energy: -383.770 where: short stacking energy: -142.869 Base-Backbone interact. energy: -0.608 local terms energy: -125.645149 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -36.365 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: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -508.319202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.319202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.420387 (E_RNA) where: Base-Base interactions energy: -383.598 where: short stacking energy: -144.936 Base-Backbone interact. energy: 1.573 local terms energy: -129.395220 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -484.413565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.413565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.786154 (E_RNA) where: Base-Base interactions energy: -366.342 where: short stacking energy: -133.187 Base-Backbone interact. energy: 3.957 local terms energy: -126.402098 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -34.059 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: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -607.378591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.378591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.556697 (E_RNA) where: Base-Base interactions energy: -440.508 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.004 local terms energy: -167.044853 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -598.160232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.160232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.492505 (E_RNA) where: Base-Base interactions energy: -433.576 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.242 local terms energy: -164.674016 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -49.673 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: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -592.889381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.889381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306776 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.001 local terms energy: -165.348738 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -587.629580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.629580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.032952 (E_RNA) where: Base-Base interactions energy: -427.322 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.001 local terms energy: -160.710065 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -48.285 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: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -574.571254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.571254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.978110 (E_RNA) where: Base-Base interactions energy: -427.055 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.003 local terms energy: -147.920089 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -48.878 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: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -576.694669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.694669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.024988 (E_RNA) where: Base-Base interactions energy: -430.579 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.199 local terms energy: -147.503670 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -527.012638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.012638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.871589 (E_RNA) where: Base-Base interactions energy: -395.772 where: short stacking energy: -149.414 Base-Backbone interact. energy: 2.004 local terms energy: -136.103942 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -37.905 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: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -551.420090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.420090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.977571 (E_RNA) where: Base-Base interactions energy: -412.420 where: short stacking energy: -153.402 Base-Backbone interact. energy: -0.015 local terms energy: -139.695274 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -533.087553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.087553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.361608 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -148.555 Base-Backbone interact. energy: -1.066 local terms energy: -132.846459 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -474.648792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.648792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.260893 (E_RNA) where: Base-Base interactions energy: -354.253 where: short stacking energy: -124.890 Base-Backbone interact. energy: 0.298 local terms energy: -126.034282 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -608.804565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.804565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.062929 (E_RNA) where: Base-Base interactions energy: -441.956 where: short stacking energy: -174.069 Base-Backbone interact. energy: -0.001 local terms energy: -167.105826 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -598.705764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.705764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.875421 (E_RNA) where: Base-Base interactions energy: -445.985 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.218 local terms energy: -152.672568 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -590.772039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.772039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.424505 (E_RNA) where: Base-Base interactions energy: -432.652 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.290 local terms energy: -158.483084 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -48.740 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: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -585.002898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.002898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.256383 (E_RNA) where: Base-Base interactions energy: -426.604 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.043 local terms energy: -158.609503 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -580.062208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.062208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.939023 (E_RNA) where: Base-Base interactions energy: -429.289 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.796 local terms energy: -150.854338 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -50.098 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: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -529.936074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.936074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.463861 (E_RNA) where: Base-Base interactions energy: -398.474 where: short stacking energy: -146.922 Base-Backbone interact. energy: -1.441 local terms energy: -130.548919 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -38.317 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: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -555.340487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.340487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.408844 (E_RNA) where: Base-Base interactions energy: -414.666 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.000 local terms energy: -141.742226 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -45.750 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: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -553.418877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.418877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.985916 (E_RNA) where: Base-Base interactions energy: -402.801 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.001 local terms energy: -152.482045 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -490.263036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.263036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.663668 (E_RNA) where: Base-Base interactions energy: -354.177 where: short stacking energy: -126.023 Base-Backbone interact. energy: 3.535 local terms energy: -147.021789 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -465.429606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.429606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.774602 (E_RNA) where: Base-Base interactions energy: -359.232 where: short stacking energy: -136.412 Base-Backbone interact. energy: -0.137 local terms energy: -112.404805 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -603.061489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.061489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.236123 (E_RNA) where: Base-Base interactions energy: -442.176 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.538 local terms energy: -160.522776 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -599.174935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.174935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.334332 (E_RNA) where: Base-Base interactions energy: -435.826 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.008 local terms energy: -163.500810 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -592.705581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.705581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.984410 (E_RNA) where: Base-Base interactions energy: -431.842 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.012 local terms energy: -161.129490 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -585.621423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.621423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.237779 (E_RNA) where: Base-Base interactions energy: -433.837 where: short stacking energy: -174.870 Base-Backbone interact. energy: -0.004 local terms energy: -152.396210 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -49.371 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: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -585.061816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.061816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.801048 (E_RNA) where: Base-Base interactions energy: -435.957 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.010 local terms energy: -150.086359 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -532.464705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.464705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.086195 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -145.275 Base-Backbone interact. energy: 0.334 local terms energy: -137.528126 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -563.296266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.296266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.682122 (E_RNA) where: Base-Base interactions energy: -425.921 where: short stacking energy: -158.203 Base-Backbone interact. energy: 0.357 local terms energy: -138.117919 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -552.608136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.608136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.558985 (E_RNA) where: Base-Base interactions energy: -418.256 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.211 local terms energy: -135.091601 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -47.790 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: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -490.958313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.958313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.512281 (E_RNA) where: Base-Base interactions energy: -369.684 where: short stacking energy: -137.012 Base-Backbone interact. energy: 0.695 local terms energy: -123.523534 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -503.088638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.088638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.770574 (E_RNA) where: Base-Base interactions energy: -368.280 where: short stacking energy: -130.222 Base-Backbone interact. energy: 0.090 local terms energy: -136.581207 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -605.534735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.534735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.637195 (E_RNA) where: Base-Base interactions energy: -438.273 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.003 local terms energy: -167.360802 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -604.407927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.407927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.620922 (E_RNA) where: Base-Base interactions energy: -432.358 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.041 local terms energy: -172.221693 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -594.115514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.472310 (E_RNA) where: Base-Base interactions energy: -437.794 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.081 local terms energy: -156.597267 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -588.411018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.411018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.757144 (E_RNA) where: Base-Base interactions energy: -430.160 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.003 local terms energy: -158.593943 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -582.864237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.864237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.240247 (E_RNA) where: Base-Base interactions energy: -431.072 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.003 local terms energy: -152.165661 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -557.402019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.402019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.798700 (E_RNA) where: Base-Base interactions energy: -405.663 where: short stacking energy: -159.261 Base-Backbone interact. energy: 0.453 local terms energy: -153.587834 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -526.610721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.610721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.865672 (E_RNA) where: Base-Base interactions energy: -397.956 where: short stacking energy: -142.683 Base-Backbone interact. energy: 1.976 local terms energy: -131.885908 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -37.946 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: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -564.839691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.839691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.193230 (E_RNA) where: Base-Base interactions energy: -415.377 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.001 local terms energy: -149.815371 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -495.370376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.370376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.083327 (E_RNA) where: Base-Base interactions energy: -377.884 where: short stacking energy: -137.128 Base-Backbone interact. energy: -0.301 local terms energy: -119.662857 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -495.809046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.809046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.628826 (E_RNA) where: Base-Base interactions energy: -370.982 where: short stacking energy: -139.859 Base-Backbone interact. energy: -0.664 local terms energy: -127.982427 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -36.451 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: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -611.026735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.026735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.620681 (E_RNA) where: Base-Base interactions energy: -446.520 where: short stacking energy: -172.482 Base-Backbone interact. energy: -0.004 local terms energy: -165.096929 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -600.729687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.729687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.081906 (E_RNA) where: Base-Base interactions energy: -439.212 where: short stacking energy: -173.666 Base-Backbone interact. energy: -0.141 local terms energy: -161.728819 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -51.103 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: 458 Temperature: 1.000000 Total energy: -585.114341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.114341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.446477 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.282 local terms energy: -160.524269 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -583.447690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.447690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.833930 (E_RNA) where: Base-Base interactions energy: -435.922 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.005 local terms energy: -147.907201 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -581.976699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.976699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.080807 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -162.730 Base-Backbone interact. energy: 0.128 local terms energy: -150.536295 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -555.322796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.322796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.943578 (E_RNA) where: Base-Base interactions energy: -417.975 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.009 local terms energy: -139.169664 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -573.889914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.889914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.380687 (E_RNA) where: Base-Base interactions energy: -418.622 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.001 local terms energy: -156.758417 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -506.825642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.825642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.538061 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -139.510 Base-Backbone interact. energy: 0.129 local terms energy: -122.128948 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -506.242456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.242456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.223354 (E_RNA) where: Base-Base interactions energy: -377.915 where: short stacking energy: -132.159 Base-Backbone interact. energy: -0.320 local terms energy: -131.988633 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -38.470 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: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -491.639214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.639214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.023418 (E_RNA) where: Base-Base interactions energy: -377.106 where: short stacking energy: -139.368 Base-Backbone interact. energy: 2.402 local terms energy: -120.809180 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -617.176067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.176067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.638695 (E_RNA) where: Base-Base interactions energy: -448.904 where: short stacking energy: -175.510 Base-Backbone interact. energy: -0.408 local terms energy: -168.326307 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -599.801107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.801107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.222942 (E_RNA) where: Base-Base interactions energy: -432.231 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.000 local terms energy: -167.991246 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -594.486730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.486730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.084342 (E_RNA) where: Base-Base interactions energy: -439.082 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.122 local terms energy: -155.879722 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -582.444455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.444455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.707950 (E_RNA) where: Base-Base interactions energy: -438.792 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.156 local terms energy: -143.759795 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -570.868170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.868170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.073727 (E_RNA) where: Base-Base interactions energy: -427.224 where: short stacking energy: -160.482 Base-Backbone interact. energy: -0.001 local terms energy: -143.962009 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -574.461698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.461698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.786768 (E_RNA) where: Base-Base interactions energy: -432.815 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.001 local terms energy: -142.440214 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -557.770190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.770190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.155491 (E_RNA) where: Base-Base interactions energy: -409.075 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.299 local terms energy: -148.782098 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -47.835 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: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -521.775685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.775685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.468916 (E_RNA) where: Base-Base interactions energy: -390.823 where: short stacking energy: -151.762 Base-Backbone interact. energy: 0.931 local terms energy: -136.576748 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -514.334866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.334866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.169787 (E_RNA) where: Base-Base interactions energy: -370.553 where: short stacking energy: -129.371 Base-Backbone interact. energy: 0.137 local terms energy: -149.754209 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 5.835 (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: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -488.337594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.337594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.348165 (E_RNA) where: Base-Base interactions energy: -369.262 where: short stacking energy: -134.860 Base-Backbone interact. energy: 3.972 local terms energy: -125.057397 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -38.537 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: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -615.815122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.815122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.319658 (E_RNA) where: Base-Base interactions energy: -452.816 where: short stacking energy: -178.650 Base-Backbone interact. energy: -0.001 local terms energy: -163.502897 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -605.001821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.001821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.515677 (E_RNA) where: Base-Base interactions energy: -441.111 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.001 local terms energy: -164.403527 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -591.789879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.789879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.455440 (E_RNA) where: Base-Base interactions energy: -439.837 where: short stacking energy: -174.949 Base-Backbone interact. energy: -0.001 local terms energy: -152.617658 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -583.299429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.299429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.075904 (E_RNA) where: Base-Base interactions energy: -422.917 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.041 local terms energy: -161.117520 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -49.822 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: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -580.345805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.345805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.472663 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.003 local terms energy: -150.317873 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -563.589763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.589763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.893753 (E_RNA) where: Base-Base interactions energy: -422.322 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.294 local terms energy: -141.739890 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -574.110912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336168 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.001 local terms energy: -148.011714 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -511.685400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.685400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.248547 (E_RNA) where: Base-Base interactions energy: -396.541 where: short stacking energy: -146.755 Base-Backbone interact. energy: -0.456 local terms energy: -115.251525 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -504.414918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.414918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.640818 (E_RNA) where: Base-Base interactions energy: -382.648 where: short stacking energy: -138.127 Base-Backbone interact. energy: -1.215 local terms energy: -121.777107 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -37.791 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: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -494.240845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.240845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.277324 (E_RNA) where: Base-Base interactions energy: -364.743 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.781 local terms energy: -132.853377 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -600.622919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.622919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.880073 (E_RNA) where: Base-Base interactions energy: -437.337 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.007 local terms energy: -163.536087 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -607.879187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.879187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.023114 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -171.593 Base-Backbone interact. energy: -0.239 local terms energy: -169.178930 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -590.969159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.969159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.138233 (E_RNA) where: Base-Base interactions energy: -444.953 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.001 local terms energy: -146.183806 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -582.076011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.076011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.827903 (E_RNA) where: Base-Base interactions energy: -437.412 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.004 local terms energy: -145.412236 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -49.390 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: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -586.470457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.470457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.564117 (E_RNA) where: Base-Base interactions energy: -429.294 where: short stacking energy: -169.583 Base-Backbone interact. energy: -0.400 local terms energy: -156.869687 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -50.696 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: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -570.460599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.460599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.559067 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.005 local terms energy: -152.215268 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -565.758701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.758701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.612299 (E_RNA) where: Base-Base interactions energy: -412.853 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.239 local terms energy: -153.520900 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -48.458 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: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -504.113959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.113959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.746841 (E_RNA) where: Base-Base interactions energy: -377.196 where: short stacking energy: -135.074 Base-Backbone interact. energy: -0.387 local terms energy: -130.163541 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -38.050 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: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -505.211336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.211336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.269931 (E_RNA) where: Base-Base interactions energy: -380.940 where: short stacking energy: -138.596 Base-Backbone interact. energy: 1.757 local terms energy: -133.086464 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -488.627243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.627243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.216593 (E_RNA) where: Base-Base interactions energy: -358.154 where: short stacking energy: -131.965 Base-Backbone interact. energy: -0.888 local terms energy: -132.174606 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -39.034 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: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -613.199458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.199458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.331238 (E_RNA) where: Base-Base interactions energy: -451.705 where: short stacking energy: -179.764 Base-Backbone interact. energy: -0.041 local terms energy: -161.585182 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -606.161600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.161600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.161600 (E_RNA) where: Base-Base interactions energy: -440.231 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.156 local terms energy: -165.774440 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -589.402750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.402750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.718900 (E_RNA) where: Base-Base interactions energy: -427.169 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.002 local terms energy: -162.547577 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -593.172616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.172616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.012367 (E_RNA) where: Base-Base interactions energy: -441.808 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.122 local terms energy: -152.082481 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -50.579 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: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -579.560436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.560436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.154846 (E_RNA) where: Base-Base interactions energy: -422.081 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.003 local terms energy: -158.071400 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -562.290785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.290785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.483899 (E_RNA) where: Base-Base interactions energy: -417.501 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.006 local terms energy: -144.976788 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -566.122039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.122039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.470934 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.001 local terms energy: -142.757913 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -46.922 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: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -511.377194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.377194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.943155 (E_RNA) where: Base-Base interactions energy: -374.040 where: short stacking energy: -134.697 Base-Backbone interact. energy: 0.102 local terms energy: -139.004577 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -496.319400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.319400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.165164 (E_RNA) where: Base-Base interactions energy: -360.056 where: short stacking energy: -136.084 Base-Backbone interact. energy: 1.722 local terms energy: -144.831200 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -496.237550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.237550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.306008 (E_RNA) where: Base-Base interactions energy: -374.917 where: short stacking energy: -135.220 Base-Backbone interact. energy: 0.020 local terms energy: -122.409688 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -34.945 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: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -614.280779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.280779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.331483 (E_RNA) where: Base-Base interactions energy: -447.645 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.124 local terms energy: -166.563204 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -604.244992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.244992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.561761 (E_RNA) where: Base-Base interactions energy: -440.577 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.001 local terms energy: -163.984321 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -593.472416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.472416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.701979 (E_RNA) where: Base-Base interactions energy: -432.124 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.008 local terms energy: -161.569428 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -50.248 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: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -587.481624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.481624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.947162 (E_RNA) where: Base-Base interactions energy: -433.702 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.240 local terms energy: -154.005523 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -588.080298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.080298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.656517 (E_RNA) where: Base-Base interactions energy: -431.743 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.001 local terms energy: -156.912336 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -568.922451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.922451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.968259 (E_RNA) where: Base-Base interactions energy: -424.096 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.042 local terms energy: -144.829731 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -575.628671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.628671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.927476 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.002 local terms energy: -149.874498 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -494.805570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.805570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.448189 (E_RNA) where: Base-Base interactions energy: -366.975 where: short stacking energy: -135.334 Base-Backbone interact. energy: 0.304 local terms energy: -131.777780 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -485.435396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.435396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.385730 (E_RNA) where: Base-Base interactions energy: -368.299 where: short stacking energy: -132.575 Base-Backbone interact. energy: 3.093 local terms energy: -123.179829 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -34.448 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: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -497.123821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.123821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.180433 (E_RNA) where: Base-Base interactions energy: -371.802 where: short stacking energy: -137.815 Base-Backbone interact. energy: -0.664 local terms energy: -126.714432 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -35.475 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: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -606.515165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.515165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.935668 (E_RNA) where: Base-Base interactions energy: -447.441 where: short stacking energy: -175.591 Base-Backbone interact. energy: -0.074 local terms energy: -159.879712 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -595.880118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.880118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.155337 (E_RNA) where: Base-Base interactions energy: -437.028 where: short stacking energy: -167.860 Base-Backbone interact. energy: -0.014 local terms energy: -159.177815 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -600.058079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.058079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.536415 (E_RNA) where: Base-Base interactions energy: -441.183 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.006 local terms energy: -159.346990 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -49.476 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: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -579.945590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.945590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.159126 (E_RNA) where: Base-Base interactions energy: -419.990 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.222 local terms energy: -159.947821 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -584.741958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.741958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.195242 (E_RNA) where: Base-Base interactions energy: -435.417 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.000 local terms energy: -149.777722 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -575.418087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.418087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.054523 (E_RNA) where: Base-Base interactions energy: -418.459 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.004 local terms energy: -157.591609 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -51.186 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: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -566.205184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.205184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.476003 (E_RNA) where: Base-Base interactions energy: -415.522 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.503 local terms energy: -150.451195 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -48.421 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: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -482.452062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.452062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.047703 (E_RNA) where: Base-Base interactions energy: -361.585 where: short stacking energy: -126.516 Base-Backbone interact. energy: -0.935 local terms energy: -122.527843 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -498.970708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.970708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.299757 (E_RNA) where: Base-Base interactions energy: -380.632 where: short stacking energy: -140.086 Base-Backbone interact. energy: 0.096 local terms energy: -120.763001 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -35.976 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: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -490.224486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.224486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.641706 (E_RNA) where: Base-Base interactions energy: -364.943 where: short stacking energy: -135.299 Base-Backbone interact. energy: 1.498 local terms energy: -131.153571 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -608.184744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.184744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.495505 (E_RNA) where: Base-Base interactions energy: -449.235 where: short stacking energy: -175.768 Base-Backbone interact. energy: -0.123 local terms energy: -160.376650 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -596.825700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.825700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.034772 (E_RNA) where: Base-Base interactions energy: -440.144 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.004 local terms energy: -157.629970 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -593.793875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.793875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.208942 (E_RNA) where: Base-Base interactions energy: -437.272 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.001 local terms energy: -156.935522 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -587.862851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.862851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.366365 (E_RNA) where: Base-Base interactions energy: -428.584 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.002 local terms energy: -159.780208 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -47.640 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: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -570.355027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.355027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.861206 (E_RNA) where: Base-Base interactions energy: -420.392 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.002 local terms energy: -150.466740 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -573.932089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.932089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.634661 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.010 local terms energy: -154.069034 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -575.397422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.397422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.083275 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.003 local terms energy: -144.419517 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -508.265776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.265776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.380154 (E_RNA) where: Base-Base interactions energy: -385.452 where: short stacking energy: -139.967 Base-Backbone interact. energy: 1.516 local terms energy: -132.443741 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -462.785869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.785869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.872905 (E_RNA) where: Base-Base interactions energy: -361.722 where: short stacking energy: -133.923 Base-Backbone interact. energy: -0.151 local terms energy: -105.999922 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 5.087 (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: 465 Temperature: 1.350000 Total energy: -487.769558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.769558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.193009 (E_RNA) where: Base-Base interactions energy: -371.502 where: short stacking energy: -133.773 Base-Backbone interact. energy: -0.341 local terms energy: -119.151149 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -602.348535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.348535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.590144 (E_RNA) where: Base-Base interactions energy: -446.459 where: short stacking energy: -173.023 Base-Backbone interact. energy: -0.002 local terms energy: -156.129102 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -601.152414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.152414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.402533 (E_RNA) where: Base-Base interactions energy: -444.519 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.043 local terms energy: -157.716533 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -593.702512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.702512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.844868 (E_RNA) where: Base-Base interactions energy: -444.473 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.002 local terms energy: -149.369985 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -594.852425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.852425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.084166 (E_RNA) where: Base-Base interactions energy: -432.927 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.000 local terms energy: -163.742908 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -579.790703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.790703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.084645 (E_RNA) where: Base-Base interactions energy: -429.824 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.012 local terms energy: -150.248375 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -568.649707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.649707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.199426 (E_RNA) where: Base-Base interactions energy: -422.276 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.580 local terms energy: -146.343861 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -50.685 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: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -567.054330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.054330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.753754 (E_RNA) where: Base-Base interactions energy: -428.821 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.731 local terms energy: -138.202339 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -526.067016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.067016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.241996 (E_RNA) where: Base-Base interactions energy: -389.931 where: short stacking energy: -144.932 Base-Backbone interact. energy: 0.632 local terms energy: -137.943264 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -38.920 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: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -477.998473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.998473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.342246 (E_RNA) where: Base-Base interactions energy: -371.215 where: short stacking energy: -122.607 Base-Backbone interact. energy: -0.365 local terms energy: -114.840223 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 8.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -472.251548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.251548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.067652 (E_RNA) where: Base-Base interactions energy: -349.338 where: short stacking energy: -129.865 Base-Backbone interact. energy: -0.835 local terms energy: -127.893902 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -602.178613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.178613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.212165 (E_RNA) where: Base-Base interactions energy: -451.396 where: short stacking energy: -174.226 Base-Backbone interact. energy: -0.290 local terms energy: -150.526712 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -596.607728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.607728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.350909 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.002 local terms energy: -164.126992 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -49.880 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: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -597.330397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.330397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.609575 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.015 local terms energy: -160.729442 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -592.279471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.279471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.899013 (E_RNA) where: Base-Base interactions energy: -431.807 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.003 local terms energy: -161.089118 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -577.677142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.677142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.794968 (E_RNA) where: Base-Base interactions energy: -430.230 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.003 local terms energy: -148.129442 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -563.793419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.793419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.505405 (E_RNA) where: Base-Base interactions energy: -426.211 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.007 local terms energy: -138.287110 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -46.782 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: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -563.661863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.661863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.924211 (E_RNA) where: Base-Base interactions energy: -414.040 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.007 local terms energy: -149.877243 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -501.387212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.387212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.330257 (E_RNA) where: Base-Base interactions energy: -378.235 where: short stacking energy: -132.557 Base-Backbone interact. energy: 0.549 local terms energy: -126.644250 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -468.122989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.122989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.748138 (E_RNA) where: Base-Base interactions energy: -349.347 where: short stacking energy: -123.129 Base-Backbone interact. energy: -0.160 local terms energy: -124.241235 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -460.569557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.569557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.658762 (E_RNA) where: Base-Base interactions energy: -352.345 where: short stacking energy: -131.891 Base-Backbone interact. energy: 1.752 local terms energy: -114.064934 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -33.847 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: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -610.330797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.330797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.921667 (E_RNA) where: Base-Base interactions energy: -449.619 where: short stacking energy: -177.469 Base-Backbone interact. energy: -0.001 local terms energy: -161.301858 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -49.084 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: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -600.878404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.878404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.496638 (E_RNA) where: Base-Base interactions energy: -437.059 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.043 local terms energy: -165.069963 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -595.742727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.742727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.810292 (E_RNA) where: Base-Base interactions energy: -437.376 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.001 local terms energy: -158.433331 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -599.973024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.973024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.157369 (E_RNA) where: Base-Base interactions energy: -443.956 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.001 local terms energy: -156.199829 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -572.454300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.454300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.748955 (E_RNA) where: Base-Base interactions energy: -428.606 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.012 local terms energy: -144.131514 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.295 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: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -575.867721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.867721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.984136 (E_RNA) where: Base-Base interactions energy: -424.446 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.001 local terms energy: -152.617049 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -567.149058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.149058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.956828 (E_RNA) where: Base-Base interactions energy: -413.821 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.004 local terms energy: -154.131686 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -48.695 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: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -502.863563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.863563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.760185 (E_RNA) where: Base-Base interactions energy: -387.377 where: short stacking energy: -138.084 Base-Backbone interact. energy: -0.383 local terms energy: -118.000502 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -35.942 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: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -471.295546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.295546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.383688 (E_RNA) where: Base-Base interactions energy: -366.993 where: short stacking energy: -129.010 Base-Backbone interact. energy: 5.141 local terms energy: -115.654525 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -482.574529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.574529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.251354 (E_RNA) where: Base-Base interactions energy: -365.231 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.022 local terms energy: -123.253715 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -604.608186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.608186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.116775 (E_RNA) where: Base-Base interactions energy: -444.336 where: short stacking energy: -173.953 Base-Backbone interact. energy: -0.002 local terms energy: -160.778670 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -599.055512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.055512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.213623 (E_RNA) where: Base-Base interactions energy: -440.088 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.006 local terms energy: -159.119907 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -596.362667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.362667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.575572 (E_RNA) where: Base-Base interactions energy: -433.092 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.002 local terms energy: -163.481326 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -590.755580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.755580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.056447 (E_RNA) where: Base-Base interactions energy: -439.995 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.238 local terms energy: -150.823391 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -579.726862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.726862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.376829 (E_RNA) where: Base-Base interactions energy: -427.609 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.004 local terms energy: -152.763518 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -50.417 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: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -573.370000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.370000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.428186 (E_RNA) where: Base-Base interactions energy: -416.529 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.488 local terms energy: -158.411042 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.832 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: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -562.809958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.809958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.093446 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.009 local terms energy: -138.529658 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -49.572 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: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -487.860683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.860683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.278325 (E_RNA) where: Base-Base interactions energy: -377.827 where: short stacking energy: -131.493 Base-Backbone interact. energy: -0.227 local terms energy: -116.224322 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 6.418 (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: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -490.034619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.034619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.811402 (E_RNA) where: Base-Base interactions energy: -366.215 where: short stacking energy: -130.681 Base-Backbone interact. energy: 1.779 local terms energy: -127.375546 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -488.204283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.204283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.242699 (E_RNA) where: Base-Base interactions energy: -378.181 where: short stacking energy: -139.168 Base-Backbone interact. energy: 0.471 local terms energy: -112.532599 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -36.356 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: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -604.423961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.423961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.091144 (E_RNA) where: Base-Base interactions energy: -442.739 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.001 local terms energy: -162.351898 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -601.710187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.710187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.123623 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.001 local terms energy: -167.805021 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -50.433 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: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -598.909247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.909247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.329070 (E_RNA) where: Base-Base interactions energy: -432.712 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.002 local terms energy: -166.615723 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -50.679 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: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -583.947574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.947574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.159052 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.000 local terms energy: -149.894361 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -578.397377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.397377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.668147 (E_RNA) where: Base-Base interactions energy: -426.293 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.177 local terms energy: -152.197246 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -579.036360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.036360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.168654 (E_RNA) where: Base-Base interactions energy: -422.430 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.456 local terms energy: -156.282318 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -572.933994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.933994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.325881 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.002 local terms energy: -143.197925 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -490.735891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.735891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.106579 (E_RNA) where: Base-Base interactions energy: -367.476 where: short stacking energy: -142.653 Base-Backbone interact. energy: -0.843 local terms energy: -125.787197 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -490.730923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.730923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.206770 (E_RNA) where: Base-Base interactions energy: -370.552 where: short stacking energy: -133.934 Base-Backbone interact. energy: -1.252 local terms energy: -121.403221 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -492.980640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.980640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.861232 (E_RNA) where: Base-Base interactions energy: -371.894 where: short stacking energy: -139.716 Base-Backbone interact. energy: 0.376 local terms energy: -124.343025 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -604.835115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.835115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.185756 (E_RNA) where: Base-Base interactions energy: -437.022 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.159 local terms energy: -168.004064 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -49.977 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: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -605.027893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.027893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.270123 (E_RNA) where: Base-Base interactions energy: -440.313 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.002 local terms energy: -164.969510 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -595.898053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.898053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.416646 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.002 local terms energy: -160.784061 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -591.386260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.386260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.820875 (E_RNA) where: Base-Base interactions energy: -433.063 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.000 local terms energy: -158.757359 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.137 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: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -582.030937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.030937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.136194 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.688 local terms energy: -151.221640 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -574.167554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.167554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.611448 (E_RNA) where: Base-Base interactions energy: -430.370 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.157 local terms energy: -144.475180 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -567.629679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.629679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.464867 (E_RNA) where: Base-Base interactions energy: -414.864 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.000 local terms energy: -153.600763 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -520.037000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.037000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.224486 (E_RNA) where: Base-Base interactions energy: -388.207 where: short stacking energy: -136.559 Base-Backbone interact. energy: 0.662 local terms energy: -134.679182 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -37.544 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: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -474.628952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.628952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.744875 (E_RNA) where: Base-Base interactions energy: -376.196 where: short stacking energy: -126.041 Base-Backbone interact. energy: -0.241 local terms energy: -102.307813 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -33.810 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: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -487.102535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.102535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.535293 (E_RNA) where: Base-Base interactions energy: -365.016 where: short stacking energy: -135.354 Base-Backbone interact. energy: -0.035 local terms energy: -123.484155 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -36.055 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: 472 Temperature: 0.900000 Total energy: -612.531075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.531075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.590826 (E_RNA) where: Base-Base interactions energy: -441.197 where: short stacking energy: -176.295 Base-Backbone interact. energy: -0.291 local terms energy: -171.102957 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -601.495022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.495022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788704 (E_RNA) where: Base-Base interactions energy: -435.178 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.001 local terms energy: -166.609464 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -597.242652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.242652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.547124 (E_RNA) where: Base-Base interactions energy: -431.714 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.008 local terms energy: -165.824582 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -582.849412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.849412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.233694 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.001 local terms energy: -150.974152 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -48.918 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: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -588.610721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.977939 (E_RNA) where: Base-Base interactions energy: -435.497 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.124 local terms energy: -153.356469 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -579.552380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.552380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.957722 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -170.770 Base-Backbone interact. energy: -0.211 local terms energy: -150.280626 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -513.595120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.595120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.920333 (E_RNA) where: Base-Base interactions energy: -383.410 where: short stacking energy: -148.390 Base-Backbone interact. energy: 1.382 local terms energy: -132.892912 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -569.185126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.185126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.068246 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.001 local terms energy: -146.039248 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -49.492 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: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -504.570254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.570254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.791328 (E_RNA) where: Base-Base interactions energy: -393.364 where: short stacking energy: -139.113 Base-Backbone interact. energy: 1.328 local terms energy: -115.755289 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -462.274653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.274653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.285201 (E_RNA) where: Base-Base interactions energy: -343.602 where: short stacking energy: -127.651 Base-Backbone interact. energy: 2.495 local terms energy: -127.178153 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -605.240495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.240495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.851174 (E_RNA) where: Base-Base interactions energy: -439.282 where: short stacking energy: -174.917 Base-Backbone interact. energy: -0.001 local terms energy: -166.567980 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -51.003 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: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -610.587265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.587265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.670413 (E_RNA) where: Base-Base interactions energy: -448.841 where: short stacking energy: -172.495 Base-Backbone interact. energy: -0.000 local terms energy: -164.096364 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -582.738080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.738080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.043174 (E_RNA) where: Base-Base interactions energy: -436.663 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.002 local terms energy: -146.378705 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -47.238 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: 473 Temperature: 1.050000 Total energy: -585.102345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.102345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.289589 (E_RNA) where: Base-Base interactions energy: -433.269 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.001 local terms energy: -152.019620 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -580.547894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.547894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.053736 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.000 local terms energy: -161.219102 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -567.723107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.433980 (E_RNA) where: Base-Base interactions energy: -419.169 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.213 local terms energy: -149.052320 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -514.778058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.778058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.630828 (E_RNA) where: Base-Base interactions energy: -386.872 where: short stacking energy: -128.477 Base-Backbone interact. energy: 0.865 local terms energy: -129.624313 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -557.815056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.815056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.842295 (E_RNA) where: Base-Base interactions energy: -402.771 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.131 local terms energy: -156.940294 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 2.027 (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: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -491.825905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.825905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.019836 (E_RNA) where: Base-Base interactions energy: -361.120 where: short stacking energy: -131.025 Base-Backbone interact. energy: -1.077 local terms energy: -133.822911 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -38.230 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: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -474.908381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.908381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.219878 (E_RNA) where: Base-Base interactions energy: -370.437 where: short stacking energy: -144.975 Base-Backbone interact. energy: -0.841 local terms energy: -110.942374 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -601.485085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.485085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.658991 (E_RNA) where: Base-Base interactions energy: -436.313 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.006 local terms energy: -165.339839 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -588.970867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.970867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.453578 (E_RNA) where: Base-Base interactions energy: -434.063 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.001 local terms energy: -158.315678 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.926 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -594.691018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.691018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.988630 (E_RNA) where: Base-Base interactions energy: -437.455 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.002 local terms energy: -158.224363 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -593.989805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.989805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.219398 (E_RNA) where: Base-Base interactions energy: -435.867 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.001 local terms energy: -158.351358 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -585.459077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.459077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.592430 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.009 local terms energy: -144.483241 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -574.133503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.133503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.394960 (E_RNA) where: Base-Base interactions energy: -437.378 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.011 local terms energy: -137.005749 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -574.889101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.889101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.375153 (E_RNA) where: Base-Base interactions energy: -417.636 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.002 local terms energy: -158.737489 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -519.364940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.364940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.667210 (E_RNA) where: Base-Base interactions energy: -389.949 where: short stacking energy: -139.733 Base-Backbone interact. energy: 0.113 local terms energy: -129.830975 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -492.155986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.155986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.788962 (E_RNA) where: Base-Base interactions energy: -374.659 where: short stacking energy: -135.679 Base-Backbone interact. energy: 0.665 local terms energy: -120.794627 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -35.512 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: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -464.681822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.681822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.304231 (E_RNA) where: Base-Base interactions energy: -348.625 where: short stacking energy: -124.272 Base-Backbone interact. energy: -0.197 local terms energy: -120.482531 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -602.924744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.924744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.001687 (E_RNA) where: Base-Base interactions energy: -442.323 where: short stacking energy: -173.482 Base-Backbone interact. energy: -0.576 local terms energy: -160.102997 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -598.164495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.164495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.731979 (E_RNA) where: Base-Base interactions energy: -433.195 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.044 local terms energy: -165.493593 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.404 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: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -598.556733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.556733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.706800 (E_RNA) where: Base-Base interactions energy: -427.988 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.001 local terms energy: -170.717789 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -590.585993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.585993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.842970 (E_RNA) where: Base-Base interactions energy: -434.826 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.003 local terms energy: -158.156219 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -581.645083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.645083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.006895 (E_RNA) where: Base-Base interactions energy: -425.304 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.576 local terms energy: -156.126814 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -568.644898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.644898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.123916 (E_RNA) where: Base-Base interactions energy: -419.075 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.333 local terms energy: -149.715063 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -564.467606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.467606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.097456 (E_RNA) where: Base-Base interactions energy: -410.010 where: short stacking energy: -152.494 Base-Backbone interact. energy: -0.000 local terms energy: -156.087152 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -505.025621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.025621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.875704 (E_RNA) where: Base-Base interactions energy: -380.395 where: short stacking energy: -147.310 Base-Backbone interact. energy: 0.615 local terms energy: -128.095417 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -36.238 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: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -494.462332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.462332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.017551 (E_RNA) where: Base-Base interactions energy: -372.946 where: short stacking energy: -133.549 Base-Backbone interact. energy: -0.715 local terms energy: -122.356496 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -466.984713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.984713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.980872 (E_RNA) where: Base-Base interactions energy: -340.524 where: short stacking energy: -118.854 Base-Backbone interact. energy: 2.434 local terms energy: -132.891156 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -35.301 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: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -604.369947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.369947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.658124 (E_RNA) where: Base-Base interactions energy: -437.299 where: short stacking energy: -169.507 Base-Backbone interact. energy: -0.002 local terms energy: -167.357091 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -597.637833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.637833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.875041 (E_RNA) where: Base-Base interactions energy: -442.276 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.122 local terms energy: -155.476855 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -584.755649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.755649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.281093 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.001 local terms energy: -151.513227 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -48.164 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: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -592.732295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.732295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.161811 (E_RNA) where: Base-Base interactions energy: -433.419 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.002 local terms energy: -160.141091 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -586.510111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.510111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.197628 (E_RNA) where: Base-Base interactions energy: -427.879 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.047 local terms energy: -159.271882 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -50.150 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: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -575.063888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.063888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.214353 (E_RNA) where: Base-Base interactions energy: -423.829 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.588 local terms energy: -150.798093 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -559.608545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.608545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.751499 (E_RNA) where: Base-Base interactions energy: -419.268 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.212 local terms energy: -140.271827 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -508.406760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.406760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.395799 (E_RNA) where: Base-Base interactions energy: -381.640 where: short stacking energy: -137.014 Base-Backbone interact. energy: 0.778 local terms energy: -131.533546 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -524.742624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.742624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.966114 (E_RNA) where: Base-Base interactions energy: -395.952 where: short stacking energy: -145.099 Base-Backbone interact. energy: -0.582 local terms energy: -133.432304 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -463.255856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.255856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.607454 (E_RNA) where: Base-Base interactions energy: -344.447 where: short stacking energy: -114.860 Base-Backbone interact. energy: 0.764 local terms energy: -123.924165 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -602.523318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.523318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.079647 (E_RNA) where: Base-Base interactions energy: -446.460 where: short stacking energy: -172.802 Base-Backbone interact. energy: -0.004 local terms energy: -156.616327 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -597.834828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.834828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.014815 (E_RNA) where: Base-Base interactions energy: -440.547 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.001 local terms energy: -157.467471 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -589.319005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.319005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.178948 (E_RNA) where: Base-Base interactions energy: -437.295 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.378 local terms energy: -152.875497 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -583.949117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.949117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.515022 (E_RNA) where: Base-Base interactions energy: -424.705 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.022 local terms energy: -160.138915 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -580.754508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.754508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.607537 (E_RNA) where: Base-Base interactions energy: -424.195 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.000 local terms energy: -157.412401 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -577.486007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.745782 (E_RNA) where: Base-Base interactions energy: -430.068 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.001 local terms energy: -147.675950 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -554.223849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.223849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.588586 (E_RNA) where: Base-Base interactions energy: -415.529 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.002 local terms energy: -139.057766 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -513.313326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.313326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.995072 (E_RNA) where: Base-Base interactions energy: -383.268 where: short stacking energy: -143.649 Base-Backbone interact. energy: 1.358 local terms energy: -132.085665 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -505.678970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.678970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.450918 (E_RNA) where: Base-Base interactions energy: -368.276 where: short stacking energy: -141.447 Base-Backbone interact. energy: -1.091 local terms energy: -142.083368 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -484.245952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.245952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.542906 (E_RNA) where: Base-Base interactions energy: -370.569 where: short stacking energy: -130.161 Base-Backbone interact. energy: -0.605 local terms energy: -115.368074 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -609.930818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.930818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.029914 (E_RNA) where: Base-Base interactions energy: -442.133 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.006 local terms energy: -167.891187 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -592.585429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.585429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.893346 (E_RNA) where: Base-Base interactions energy: -438.871 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.001 local terms energy: -154.022209 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -598.770039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.770039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.381149 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.043 local terms energy: -165.495669 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -575.437421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.437421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.661969 (E_RNA) where: Base-Base interactions energy: -422.795 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.002 local terms energy: -153.023316 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -574.485801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.485801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.764074 (E_RNA) where: Base-Base interactions energy: -418.840 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.000 local terms energy: -155.924127 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -570.566447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.566447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.928287 (E_RNA) where: Base-Base interactions energy: -413.607 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.176 local terms energy: -157.144674 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -49.134 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: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -573.623247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.623247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.975038 (E_RNA) where: Base-Base interactions energy: -433.148 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.013 local terms energy: -140.813474 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -48.628 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: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -515.598717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.598717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.997803 (E_RNA) where: Base-Base interactions energy: -369.847 where: short stacking energy: -135.856 Base-Backbone interact. energy: -0.684 local terms energy: -148.466910 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -40.491 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: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -484.481058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.481058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.698860 (E_RNA) where: Base-Base interactions energy: -375.323 where: short stacking energy: -140.766 Base-Backbone interact. energy: -0.036 local terms energy: -113.339934 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -12.161 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -36.728 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: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -487.462625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.462625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.052127 (E_RNA) where: Base-Base interactions energy: -363.778 where: short stacking energy: -129.739 Base-Backbone interact. energy: -0.607 local terms energy: -128.667280 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 5.590 (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: 479 Temperature: 0.900000 Total energy: -602.187559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.187559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.631102 (E_RNA) where: Base-Base interactions energy: -441.085 where: short stacking energy: -169.046 Base-Backbone interact. energy: -0.002 local terms energy: -161.544106 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -597.041597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.041597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.117498 (E_RNA) where: Base-Base interactions energy: -451.870 where: short stacking energy: -176.999 Base-Backbone interact. energy: -0.003 local terms energy: -145.244839 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -585.626625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.626625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.001975 (E_RNA) where: Base-Base interactions energy: -435.459 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.001 local terms energy: -150.542292 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -582.458041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.458041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.607392 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.191 local terms energy: -153.726775 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -566.849158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.849158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.311273 (E_RNA) where: Base-Base interactions energy: -415.984 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.000 local terms energy: -151.912732 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -568.335460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.335460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.519641 (E_RNA) where: Base-Base interactions energy: -420.078 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.006 local terms energy: -148.436363 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -562.569267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.569267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.803355 (E_RNA) where: Base-Base interactions energy: -411.058 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.001 local terms energy: -151.745035 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -517.643439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.643439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.252398 (E_RNA) where: Base-Base interactions energy: -397.231 where: short stacking energy: -141.530 Base-Backbone interact. energy: -0.149 local terms energy: -121.872534 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -36.046 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: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -501.198664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.198664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.441699 (E_RNA) where: Base-Base interactions energy: -373.367 where: short stacking energy: -139.646 Base-Backbone interact. energy: -0.217 local terms energy: -128.857307 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -499.450682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.450682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.833616 (E_RNA) where: Base-Base interactions energy: -369.094 where: short stacking energy: -140.040 Base-Backbone interact. energy: -0.459 local terms energy: -133.280793 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -37.474 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: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -607.992433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.992433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.025509 (E_RNA) where: Base-Base interactions energy: -439.788 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.001 local terms energy: -168.235992 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -601.758011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.758011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.092747 (E_RNA) where: Base-Base interactions energy: -434.976 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.001 local terms energy: -167.116106 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -600.342901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.342901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.836867 (E_RNA) where: Base-Base interactions energy: -437.870 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.000 local terms energy: -162.966857 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -588.186737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.186737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.447389 (E_RNA) where: Base-Base interactions energy: -434.135 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.000 local terms energy: -154.434741 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -573.758197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.758197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.040124 (E_RNA) where: Base-Base interactions energy: -419.689 where: short stacking energy: -158.495 Base-Backbone interact. energy: 0.023 local terms energy: -154.373344 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -568.411357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.411357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.636751 (E_RNA) where: Base-Base interactions energy: -423.795 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.001 local terms energy: -144.840964 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -48.245 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: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -557.536705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.536705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.784247 (E_RNA) where: Base-Base interactions energy: -415.527 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.049 local terms energy: -142.208788 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -49.055 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: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -500.303392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.303392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.032424 (E_RNA) where: Base-Base interactions energy: -371.394 where: short stacking energy: -134.849 Base-Backbone interact. energy: 2.346 local terms energy: -133.984175 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 2.729 (S_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: 480 Temperature: 1.300000 Total energy: -496.636752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.636752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.074543 (E_RNA) where: Base-Base interactions energy: -367.208 where: short stacking energy: -130.103 Base-Backbone interact. energy: -1.154 local terms energy: -128.711986 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -477.052370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.052370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.366757 (E_RNA) where: Base-Base interactions energy: -367.349 where: short stacking energy: -135.127 Base-Backbone interact. energy: -0.929 local terms energy: -118.088541 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -608.129155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.129155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.453232 (E_RNA) where: Base-Base interactions energy: -441.063 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.001 local terms energy: -167.389273 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -49.444 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: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -606.622546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.622546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.830933 (E_RNA) where: Base-Base interactions energy: -435.712 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.002 local terms energy: -171.116581 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -596.554842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.554842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.039266 (E_RNA) where: Base-Base interactions energy: -440.486 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.002 local terms energy: -156.551211 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -578.830657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.830657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.042740 (E_RNA) where: Base-Base interactions energy: -426.966 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.002 local terms energy: -152.075537 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -48.528 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: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -582.594627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.594627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929962 (E_RNA) where: Base-Base interactions energy: -435.413 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.002 local terms energy: -147.515022 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -568.178883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.178883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.536595 (E_RNA) where: Base-Base interactions energy: -421.278 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.477 local terms energy: -146.781873 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.729 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: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -568.861489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.861489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.198001 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.290 local terms energy: -139.171312 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -500.462000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.462000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.544458 (E_RNA) where: Base-Base interactions energy: -368.102 where: short stacking energy: -133.057 Base-Backbone interact. energy: -0.734 local terms energy: -134.708776 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 3.082 (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: 481 Temperature: 1.300000 Total energy: -498.107125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.107125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.561720 (E_RNA) where: Base-Base interactions energy: -368.995 where: short stacking energy: -135.393 Base-Backbone interact. energy: 0.053 local terms energy: -131.619646 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -510.782791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.782791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.117362 (E_RNA) where: Base-Base interactions energy: -388.413 where: short stacking energy: -147.980 Base-Backbone interact. energy: 0.354 local terms energy: -124.058798 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -36.772 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: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -606.261445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.261445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.378203 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -171.954 Base-Backbone interact. energy: -0.005 local terms energy: -165.481358 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -599.476419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.476419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.689303 (E_RNA) where: Base-Base interactions energy: -438.768 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.421 local terms energy: -160.500865 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -598.514952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.514952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.837417 (E_RNA) where: Base-Base interactions energy: -438.458 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.005 local terms energy: -160.375030 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -591.334654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.334654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.619188 (E_RNA) where: Base-Base interactions energy: -432.935 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.330 local terms energy: -158.353877 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -578.846699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.846699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.542061 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.001 local terms energy: -157.612317 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -51.365 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: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -576.682045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.682045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.144968 (E_RNA) where: Base-Base interactions energy: -414.354 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.007 local terms energy: -163.340250 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -564.364246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.364246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.501024 (E_RNA) where: Base-Base interactions energy: -427.568 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.001 local terms energy: -136.932445 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -503.313033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.313033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.511136 (E_RNA) where: Base-Base interactions energy: -382.707 where: short stacking energy: -142.359 Base-Backbone interact. energy: 1.484 local terms energy: -125.288327 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -500.589058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.589058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.598421 (E_RNA) where: Base-Base interactions energy: -363.912 where: short stacking energy: -131.011 Base-Backbone interact. energy: 1.425 local terms energy: -139.111936 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -36.134 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: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -484.546363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.546363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.311627 (E_RNA) where: Base-Base interactions energy: -364.707 where: short stacking energy: -135.384 Base-Backbone interact. energy: 0.775 local terms energy: -125.379437 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 4.765 (S_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: 483 Temperature: 0.900000 Total energy: -606.938882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.938882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.229172 (E_RNA) where: Base-Base interactions energy: -441.236 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.001 local terms energy: -165.991565 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -603.360789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.360789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.581643 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.001 local terms energy: -170.461331 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -599.685392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.685392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.801383 (E_RNA) where: Base-Base interactions energy: -436.192 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.004 local terms energy: -163.605030 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -584.660989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.660989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.862560 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.001 local terms energy: -160.681718 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -585.241816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.241816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.543589 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -159.924 Base-Backbone interact. energy: 0.292 local terms energy: -155.945922 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -588.921019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.508395 (E_RNA) where: Base-Base interactions energy: -425.555 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.590 local terms energy: -165.453020 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -563.628724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.628724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.756884 (E_RNA) where: Base-Base interactions energy: -409.206 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.003 local terms energy: -154.547668 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -494.017556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.017556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.114480 (E_RNA) where: Base-Base interactions energy: -365.906 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.452 local terms energy: -128.756193 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -488.907576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.907576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.029013 (E_RNA) where: Base-Base interactions energy: -368.116 where: short stacking energy: -136.210 Base-Backbone interact. energy: -0.418 local terms energy: -122.495759 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -513.717291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.717291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.082391 (E_RNA) where: Base-Base interactions energy: -378.846 where: short stacking energy: -137.855 Base-Backbone interact. energy: 0.242 local terms energy: -138.478877 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -605.859491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.859491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.282286 (E_RNA) where: Base-Base interactions energy: -436.869 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.001 local terms energy: -169.484377 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -52.767 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -603.320080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.320080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.567781 (E_RNA) where: Base-Base interactions energy: -445.607 where: short stacking energy: -172.710 Base-Backbone interact. energy: -0.284 local terms energy: -158.676678 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -48.604 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: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -598.613351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.613351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.951365 (E_RNA) where: Base-Base interactions energy: -435.438 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.600 local terms energy: -162.914090 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -570.833279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.833279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.204002 (E_RNA) where: Base-Base interactions energy: -424.191 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.237 local terms energy: -146.775774 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -590.024021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.024021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.489031 (E_RNA) where: Base-Base interactions energy: -434.807 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.005 local terms energy: -155.676792 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -566.852187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.852187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.324925 (E_RNA) where: Base-Base interactions energy: -427.208 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.212 local terms energy: -139.905377 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -571.972010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.972010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.169581 (E_RNA) where: Base-Base interactions energy: -415.795 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.025 local terms energy: -157.096968 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -494.779102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.779102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.745572 (E_RNA) where: Base-Base interactions energy: -378.176 where: short stacking energy: -138.610 Base-Backbone interact. energy: -0.102 local terms energy: -120.467961 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -489.711861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.711861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.951193 (E_RNA) where: Base-Base interactions energy: -369.779 where: short stacking energy: -139.357 Base-Backbone interact. energy: -0.319 local terms energy: -121.852830 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -478.514845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.514845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.363651 (E_RNA) where: Base-Base interactions energy: -354.296 where: short stacking energy: -132.752 Base-Backbone interact. energy: 1.041 local terms energy: -131.107994 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -607.961712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.961712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.064934 (E_RNA) where: Base-Base interactions energy: -443.549 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.001 local terms energy: -164.515053 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -604.181341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.181341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.469029 (E_RNA) where: Base-Base interactions energy: -439.044 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.001 local terms energy: -165.424147 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -592.169811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.522751 (E_RNA) where: Base-Base interactions energy: -429.989 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.239 local terms energy: -162.295611 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -589.524042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.524042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.916231 (E_RNA) where: Base-Base interactions energy: -438.164 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.289 local terms energy: -151.463577 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -576.502836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.502836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.824114 (E_RNA) where: Base-Base interactions energy: -429.115 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.831 local terms energy: -147.891578 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -562.125953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.125953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.618286 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.576 local terms energy: -146.059274 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -556.038632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.038632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.640797 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -152.970 Base-Backbone interact. energy: 0.009 local terms energy: -151.902641 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -511.002001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.002001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.597457 (E_RNA) where: Base-Base interactions energy: -388.258 where: short stacking energy: -151.106 Base-Backbone interact. energy: 5.555 local terms energy: -130.894862 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -483.806856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.806856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.515376 (E_RNA) where: Base-Base interactions energy: -356.636 where: short stacking energy: -134.845 Base-Backbone interact. energy: -0.262 local terms energy: -129.617482 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -475.564195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.564195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.749462 (E_RNA) where: Base-Base interactions energy: -348.593 where: short stacking energy: -133.014 Base-Backbone interact. energy: 0.219 local terms energy: -130.374848 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -33.769 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: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -607.451279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.451279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.826177 (E_RNA) where: Base-Base interactions energy: -450.508 where: short stacking energy: -176.299 Base-Backbone interact. energy: -0.042 local terms energy: -157.276695 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -597.706419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.706419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.042385 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.001 local terms energy: -163.666560 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -596.900175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.900175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.508601 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.433 local terms energy: -163.652861 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -590.708259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.708259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.192145 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.045 local terms energy: -162.816375 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -49.221 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: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -581.105409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.105409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.388394 (E_RNA) where: Base-Base interactions energy: -437.247 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.300 local terms energy: -143.841322 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -47.418 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: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -567.042160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.042160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.269545 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.221 local terms energy: -145.799942 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -50.175 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: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -554.681818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.681818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.097319 (E_RNA) where: Base-Base interactions energy: -416.111 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.006 local terms energy: -138.979431 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -49.016 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: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -502.749855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.749855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.017142 (E_RNA) where: Base-Base interactions energy: -377.087 where: short stacking energy: -139.639 Base-Backbone interact. energy: -0.454 local terms energy: -126.477062 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -36.988 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: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -485.309886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.309886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.414063 (E_RNA) where: Base-Base interactions energy: -372.509 where: short stacking energy: -139.004 Base-Backbone interact. energy: 7.073 local terms energy: -121.978388 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -493.873491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.873491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.834763 (E_RNA) where: Base-Base interactions energy: -364.870 where: short stacking energy: -136.686 Base-Backbone interact. energy: -0.068 local terms energy: -131.896485 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -608.465407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.465407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.842274 (E_RNA) where: Base-Base interactions energy: -446.900 where: short stacking energy: -172.685 Base-Backbone interact. energy: -0.001 local terms energy: -161.941812 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -51.020 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: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -602.933165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.933165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.085282 (E_RNA) where: Base-Base interactions energy: -441.390 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.001 local terms energy: -161.930660 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -593.008897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.008897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.532996 (E_RNA) where: Base-Base interactions energy: -438.414 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.002 local terms energy: -155.117287 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -573.759919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.759919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.274332 (E_RNA) where: Base-Base interactions energy: -425.243 where: short stacking energy: -163.553 Base-Backbone interact. energy: -0.002 local terms energy: -149.029755 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -582.896989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.896989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.158307 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.001 local terms energy: -151.184655 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -565.867199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.867199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.947224 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.001 local terms energy: -144.336589 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -560.043781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.043781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.393588 (E_RNA) where: Base-Base interactions energy: -410.783 where: short stacking energy: -152.156 Base-Backbone interact. energy: -0.212 local terms energy: -149.398218 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -504.736829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.736829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.948041 (E_RNA) where: Base-Base interactions energy: -383.141 where: short stacking energy: -140.508 Base-Backbone interact. energy: -0.742 local terms energy: -122.064542 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -496.039142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.039142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.165850 (E_RNA) where: Base-Base interactions energy: -380.331 where: short stacking energy: -130.701 Base-Backbone interact. energy: 1.199 local terms energy: -119.034293 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -482.826248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.826248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.455181 (E_RNA) where: Base-Base interactions energy: -367.414 where: short stacking energy: -139.287 Base-Backbone interact. energy: -0.436 local terms energy: -120.605401 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -617.725797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.725797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.859874 (E_RNA) where: Base-Base interactions energy: -448.299 where: short stacking energy: -174.307 Base-Backbone interact. energy: -0.000 local terms energy: -169.560729 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -597.578218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.578218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.081709 (E_RNA) where: Base-Base interactions energy: -439.486 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.158 local terms energy: -158.437564 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -49.072 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: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -586.020487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.020487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.615990 (E_RNA) where: Base-Base interactions energy: -430.541 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.002 local terms energy: -156.072254 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -573.136663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.136663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.009952 (E_RNA) where: Base-Base interactions energy: -414.003 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.046 local terms energy: -159.960800 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -47.587 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: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -580.128627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.128627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.917546 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.006 local terms energy: -153.041330 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -578.025607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.025607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.680699 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.001 local terms energy: -147.917238 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -499.248220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.248220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.721118 (E_RNA) where: Base-Base interactions energy: -364.047 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.096 local terms energy: -137.578550 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -38.613 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: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -556.045756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.045756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.792344 (E_RNA) where: Base-Base interactions energy: -408.488 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.003 local terms energy: -148.301400 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -500.322120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.322120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.936267 (E_RNA) where: Base-Base interactions energy: -355.813 where: short stacking energy: -134.073 Base-Backbone interact. energy: 0.142 local terms energy: -146.265871 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -481.723332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.723332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.630743 (E_RNA) where: Base-Base interactions energy: -353.964 where: short stacking energy: -123.336 Base-Backbone interact. energy: -0.079 local terms energy: -129.910302 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -601.881036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.135868 (E_RNA) where: Base-Base interactions energy: -441.670 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.001 local terms energy: -160.464393 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.229 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: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -593.698462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917003 (E_RNA) where: Base-Base interactions energy: -439.164 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.002 local terms energy: -154.750041 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -598.617302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.617302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.090908 (E_RNA) where: Base-Base interactions energy: -435.521 where: short stacking energy: -172.034 Base-Backbone interact. energy: -0.215 local terms energy: -163.355221 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -587.324454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.324454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.383445 (E_RNA) where: Base-Base interactions energy: -442.401 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.003 local terms energy: -144.979724 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -568.094662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.094662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.036440 (E_RNA) where: Base-Base interactions energy: -428.689 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.027 local terms energy: -140.320544 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -48.120 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: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -578.021646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.021646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.918966 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.179 local terms energy: -151.360784 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -508.019421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.019421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.281903 (E_RNA) where: Base-Base interactions energy: -370.470 where: short stacking energy: -130.921 Base-Backbone interact. energy: -0.107 local terms energy: -139.705414 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -37.847 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: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -509.927953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.927953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.054381 (E_RNA) where: Base-Base interactions energy: -378.710 where: short stacking energy: -151.140 Base-Backbone interact. energy: 0.719 local terms energy: -135.063258 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -562.829899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.829899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189086 (E_RNA) where: Base-Base interactions energy: -417.576 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.413 local terms energy: -145.200355 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -45.124 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: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -473.722208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.722208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.959010 (E_RNA) where: Base-Base interactions energy: -353.333 where: short stacking energy: -131.746 Base-Backbone interact. energy: 1.427 local terms energy: -128.052489 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -604.398063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.398063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.749601 (E_RNA) where: Base-Base interactions energy: -439.199 where: short stacking energy: -170.939 Base-Backbone interact. energy: -0.001 local terms energy: -165.549538 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -600.685126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.685126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.353732 (E_RNA) where: Base-Base interactions energy: -447.176 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.002 local terms energy: -154.176310 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -594.651473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.651473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772594 (E_RNA) where: Base-Base interactions energy: -434.858 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.000 local terms energy: -159.913806 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -585.710380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.876256 (E_RNA) where: Base-Base interactions energy: -433.949 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.330 local terms energy: -151.597374 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.684 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: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -579.028984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.028984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.691977 (E_RNA) where: Base-Base interactions energy: -431.536 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.001 local terms energy: -148.154947 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -47.958 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: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -581.103900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.103900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.447224 (E_RNA) where: Base-Base interactions energy: -422.336 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.052 local terms energy: -159.058766 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -498.428324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.428324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.983840 (E_RNA) where: Base-Base interactions energy: -379.357 where: short stacking energy: -137.732 Base-Backbone interact. energy: -0.032 local terms energy: -122.594541 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -496.163944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.163944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.257362 (E_RNA) where: Base-Base interactions energy: -380.465 where: short stacking energy: -143.202 Base-Backbone interact. energy: 1.799 local terms energy: -119.591796 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -550.297622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.297622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.638559 (E_RNA) where: Base-Base interactions energy: -410.986 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.001 local terms energy: -139.651677 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -43.425 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: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -484.400997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.400997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.512550 (E_RNA) where: Base-Base interactions energy: -365.076 where: short stacking energy: -135.658 Base-Backbone interact. energy: -0.130 local terms energy: -121.306285 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -39.041 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: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -606.842556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.842556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.927587 (E_RNA) where: Base-Base interactions energy: -449.862 where: short stacking energy: -175.634 Base-Backbone interact. energy: -0.086 local terms energy: -156.979805 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -600.633351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.633351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.096740 (E_RNA) where: Base-Base interactions energy: -439.686 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.000 local terms energy: -161.410577 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -51.368 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: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -592.378490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.378490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.635809 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.341 local terms energy: -156.968409 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -581.401980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.401980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.200969 (E_RNA) where: Base-Base interactions energy: -431.419 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.015 local terms energy: -150.767238 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -577.542137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.542137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.919540 (E_RNA) where: Base-Base interactions energy: -424.898 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.130 local terms energy: -152.891857 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -567.640651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.640651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.884817 (E_RNA) where: Base-Base interactions energy: -422.988 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.136 local terms energy: -144.761040 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -511.155052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.155052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.701303 (E_RNA) where: Base-Base interactions energy: -378.835 where: short stacking energy: -141.911 Base-Backbone interact. energy: -0.447 local terms energy: -134.418954 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -39.717 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: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -557.390560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.390560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.050925 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.017 local terms energy: -153.544984 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -494.734345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.734345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.405099 (E_RNA) where: Base-Base interactions energy: -372.108 where: short stacking energy: -128.463 Base-Backbone interact. energy: -0.269 local terms energy: -126.028704 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -487.969634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.969634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.167278 (E_RNA) where: Base-Base interactions energy: -364.291 where: short stacking energy: -131.378 Base-Backbone interact. energy: -0.108 local terms energy: -126.767486 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -601.478943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.478943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.704222 (E_RNA) where: Base-Base interactions energy: -434.038 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.004 local terms energy: -167.662285 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -603.831953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.831953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.114932 (E_RNA) where: Base-Base interactions energy: -445.892 where: short stacking energy: -172.089 Base-Backbone interact. energy: -0.005 local terms energy: -158.217666 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -51.348 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: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -589.436611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.436611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.575989 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.002 local terms energy: -156.457283 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -583.664931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.664931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.686249 (E_RNA) where: Base-Base interactions energy: -435.596 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.004 local terms energy: -149.086456 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -49.531 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: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -593.975620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.975620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.603537 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.001 local terms energy: -168.295026 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -574.630287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.630287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.917273 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.622 local terms energy: -150.884930 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -569.279877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.279877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.749608 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -167.347 Base-Backbone interact. energy: 0.038 local terms energy: -156.850250 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -510.958827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.958827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.456050 (E_RNA) where: Base-Base interactions energy: -379.440 where: short stacking energy: -135.749 Base-Backbone interact. energy: 0.432 local terms energy: -134.447532 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -38.763 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: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -489.135735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.135735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.797082 (E_RNA) where: Base-Base interactions energy: -364.737 where: short stacking energy: -141.670 Base-Backbone interact. energy: 2.266 local terms energy: -128.325627 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -474.739692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.739692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.042410 (E_RNA) where: Base-Base interactions energy: -364.013 where: short stacking energy: -123.607 Base-Backbone interact. energy: -0.808 local terms energy: -118.461802 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -608.396177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.396177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.780609 (E_RNA) where: Base-Base interactions energy: -442.069 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.000 local terms energy: -166.711526 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -597.180032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.180032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.383026 (E_RNA) where: Base-Base interactions energy: -440.629 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.010 local terms energy: -156.743648 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -586.152081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.152081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.289915 (E_RNA) where: Base-Base interactions energy: -435.792 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.239 local terms energy: -150.259190 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -587.743173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.743173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.938865 (E_RNA) where: Base-Base interactions energy: -428.917 where: short stacking energy: -168.786 Base-Backbone interact. energy: -0.046 local terms energy: -158.975816 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -568.310389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.310389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.181484 (E_RNA) where: Base-Base interactions energy: -426.755 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.004 local terms energy: -142.422734 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -47.872 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: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -566.113304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.113304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.325856 (E_RNA) where: Base-Base interactions energy: -418.456 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.213 local terms energy: -152.861105 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -567.989309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.989309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.491584 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.281 local terms energy: -135.371818 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -504.067121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.067121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.742954 (E_RNA) where: Base-Base interactions energy: -373.683 where: short stacking energy: -140.172 Base-Backbone interact. energy: -0.224 local terms energy: -135.782272 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -486.631853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.631853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.453470 (E_RNA) where: Base-Base interactions energy: -370.860 where: short stacking energy: -141.586 Base-Backbone interact. energy: -0.109 local terms energy: -118.484814 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -486.298732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.298732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.780720 (E_RNA) where: Base-Base interactions energy: -364.055 where: short stacking energy: -126.867 Base-Backbone interact. energy: -1.003 local terms energy: -123.722644 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -32.459 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: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -609.402587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.402587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.692949 (E_RNA) where: Base-Base interactions energy: -446.791 where: short stacking energy: -175.482 Base-Backbone interact. energy: -0.041 local terms energy: -162.861207 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -603.854441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.854441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.121683 (E_RNA) where: Base-Base interactions energy: -448.344 where: short stacking energy: -173.854 Base-Backbone interact. energy: -0.002 local terms energy: -155.775813 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -52.936 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -594.821084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.821084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.178127 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.001 local terms energy: -162.177671 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -578.811731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.811731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.210747 (E_RNA) where: Base-Base interactions energy: -429.849 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.027 local terms energy: -149.334712 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -581.237427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.237427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.228374 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.124 local terms energy: -150.772927 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -561.499439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.499439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.007709 (E_RNA) where: Base-Base interactions energy: -422.782 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.001 local terms energy: -139.224470 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -48.770 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: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -569.897626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.897626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.443062 (E_RNA) where: Base-Base interactions energy: -419.866 where: short stacking energy: -156.296 Base-Backbone interact. energy: -0.244 local terms energy: -150.333257 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -49.062 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: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -497.631881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.631881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.294274 (E_RNA) where: Base-Base interactions energy: -376.659 where: short stacking energy: -131.052 Base-Backbone interact. energy: 2.625 local terms energy: -124.260597 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -490.472705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.472705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.695971 (E_RNA) where: Base-Base interactions energy: -371.023 where: short stacking energy: -145.404 Base-Backbone interact. energy: -0.851 local terms energy: -124.544305 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.722 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -485.385789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.385789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.616596 (E_RNA) where: Base-Base interactions energy: -365.708 where: short stacking energy: -123.856 Base-Backbone interact. energy: 0.881 local terms energy: -121.789527 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -36.734 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: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -608.527001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.527001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.748876 (E_RNA) where: Base-Base interactions energy: -445.855 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.001 local terms energy: -162.893584 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -600.641024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.641024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.034257 (E_RNA) where: Base-Base interactions energy: -439.798 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.001 local terms energy: -161.235173 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -595.667362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.667362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.773853 (E_RNA) where: Base-Base interactions energy: -440.780 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.617 local terms energy: -154.377411 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -583.818918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.818918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482994 (E_RNA) where: Base-Base interactions energy: -428.001 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.003 local terms energy: -157.708567 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -563.782284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.782284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.258997 (E_RNA) where: Base-Base interactions energy: -422.533 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.017 local terms energy: -142.708565 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -47.054 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: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -576.666470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.666470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.936493 (E_RNA) where: Base-Base interactions energy: -427.587 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.000 local terms energy: -149.348774 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -568.397632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.397632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985146 (E_RNA) where: Base-Base interactions energy: -424.558 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.001 local terms energy: -144.426655 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -508.287734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.287734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.327564 (E_RNA) where: Base-Base interactions energy: -370.238 where: short stacking energy: -135.402 Base-Backbone interact. energy: -0.630 local terms energy: -139.459942 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -490.011480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.011480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.915296 (E_RNA) where: Base-Base interactions energy: -358.578 where: short stacking energy: -122.349 Base-Backbone interact. energy: -0.520 local terms energy: -133.817449 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -480.286732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.286732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.384128 (E_RNA) where: Base-Base interactions energy: -368.743 where: short stacking energy: -135.784 Base-Backbone interact. energy: -0.246 local terms energy: -114.395104 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -37.271 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: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -604.694131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.694131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.764217 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.575 local terms energy: -166.337339 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -596.886713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.886713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.037312 (E_RNA) where: Base-Base interactions energy: -439.255 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.043 local terms energy: -158.393516 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -590.887198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.887198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.181049 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.002 local terms energy: -161.572991 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -586.220448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.220448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.790593 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.003 local terms energy: -155.769823 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -577.927343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.927343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.659553 (E_RNA) where: Base-Base interactions energy: -438.237 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.001 local terms energy: -140.421401 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -575.613972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.613972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.992928 (E_RNA) where: Base-Base interactions energy: -426.052 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.007 local terms energy: -149.933602 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -50.967 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: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -572.456166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.456166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.720886 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.123 local terms energy: -151.992284 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -509.236304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.236304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.718215 (E_RNA) where: Base-Base interactions energy: -383.619 where: short stacking energy: -142.897 Base-Backbone interact. energy: -0.666 local terms energy: -127.432549 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -37.548 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: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -483.977498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.977498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.325307 (E_RNA) where: Base-Base interactions energy: -372.430 where: short stacking energy: -139.183 Base-Backbone interact. energy: -0.370 local terms energy: -116.524881 where: bonds (distance) C4'-P energy: -9.433 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -481.662168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.662168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.893455 (E_RNA) where: Base-Base interactions energy: -371.764 where: short stacking energy: -135.307 Base-Backbone interact. energy: 0.851 local terms energy: -115.591453 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -610.827547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.827547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.094912 (E_RNA) where: Base-Base interactions energy: -447.231 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.041 local terms energy: -163.822817 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -606.315439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.315439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.532314 (E_RNA) where: Base-Base interactions energy: -446.210 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.087 local terms energy: -160.235368 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -603.158543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.158543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.394069 (E_RNA) where: Base-Base interactions energy: -443.696 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.001 local terms energy: -161.288324 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -583.853297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.853297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.845456 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.017 local terms energy: -154.876647 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.427 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: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -581.726098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.726098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.125485 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.001 local terms energy: -154.441580 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -49.155 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: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -570.698059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.698059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.162686 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.214 local terms energy: -148.884263 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -570.071572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.071572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.471003 (E_RNA) where: Base-Base interactions energy: -429.488 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.298 local terms energy: -140.685035 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -47.769 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: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -512.344802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.344802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.782121 (E_RNA) where: Base-Base interactions energy: -378.247 where: short stacking energy: -139.008 Base-Backbone interact. energy: -0.603 local terms energy: -134.931379 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -37.115 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: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -473.045111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.045111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.692070 (E_RNA) where: Base-Base interactions energy: -363.728 where: short stacking energy: -136.721 Base-Backbone interact. energy: 0.502 local terms energy: -122.465907 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 12.647 (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: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -488.066703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.066703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.847463 (E_RNA) where: Base-Base interactions energy: -367.308 where: short stacking energy: -131.650 Base-Backbone interact. energy: 0.384 local terms energy: -122.923474 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -605.554279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.554279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.761789 (E_RNA) where: Base-Base interactions energy: -440.619 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.006 local terms energy: -165.136798 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -601.511716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.511716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.648576 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.000 local terms energy: -165.380241 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -50.336 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: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -587.041286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.041286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.368734 (E_RNA) where: Base-Base interactions energy: -430.593 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.006 local terms energy: -156.769603 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -587.702151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.702151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.106218 (E_RNA) where: Base-Base interactions energy: -431.109 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.173 local terms energy: -156.823929 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -50.836 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: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -586.653967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.653967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917263 (E_RNA) where: Base-Base interactions energy: -430.079 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.003 local terms energy: -156.834821 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -582.346675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.346675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.640886 (E_RNA) where: Base-Base interactions energy: -430.088 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.002 local terms energy: -152.550980 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -501.693989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.693989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.414355 (E_RNA) where: Base-Base interactions energy: -383.141 where: short stacking energy: -142.811 Base-Backbone interact. energy: 0.901 local terms energy: -126.174543 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -558.313809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.313809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.216085 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.283 local terms energy: -146.294476 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -49.239 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: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -499.477414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.477414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.585104 (E_RNA) where: Base-Base interactions energy: -372.107 where: short stacking energy: -145.833 Base-Backbone interact. energy: 1.921 local terms energy: -131.398910 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -481.023357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.023357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.097760 (E_RNA) where: Base-Base interactions energy: -364.943 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.041 local terms energy: -119.113818 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -36.438 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: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -612.010160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.010160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.134726 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.813 local terms energy: -176.689177 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -594.994598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.994598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.621952 (E_RNA) where: Base-Base interactions energy: -440.304 where: short stacking energy: -175.935 Base-Backbone interact. energy: -0.263 local terms energy: -155.054271 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -594.756355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.756355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.921484 (E_RNA) where: Base-Base interactions energy: -438.468 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.001 local terms energy: -156.452185 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -582.672382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.672382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.823102 (E_RNA) where: Base-Base interactions energy: -431.934 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.001 local terms energy: -150.888221 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -577.186981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.186981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.569935 (E_RNA) where: Base-Base interactions energy: -425.662 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.001 local terms energy: -153.204288 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -577.702661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.702661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.075151 (E_RNA) where: Base-Base interactions energy: -419.134 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.495 local terms energy: -158.446790 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -517.788397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.788397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.968234 (E_RNA) where: Base-Base interactions energy: -389.783 where: short stacking energy: -149.145 Base-Backbone interact. energy: -0.287 local terms energy: -129.898309 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -492.305100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.305100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.502720 (E_RNA) where: Base-Base interactions energy: -362.127 where: short stacking energy: -132.902 Base-Backbone interact. energy: 0.317 local terms energy: -132.693022 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -528.995379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.995379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.325596 (E_RNA) where: Base-Base interactions energy: -386.626 where: short stacking energy: -145.738 Base-Backbone interact. energy: -0.001 local terms energy: -143.699122 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -46.370 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: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -491.322595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.322595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.432472 (E_RNA) where: Base-Base interactions energy: -366.041 where: short stacking energy: -132.295 Base-Backbone interact. energy: -0.051 local terms energy: -126.340240 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -39.286 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: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -605.081404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.081404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.709220 (E_RNA) where: Base-Base interactions energy: -440.956 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.001 local terms energy: -164.752275 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -595.083539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.083539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.175149 (E_RNA) where: Base-Base interactions energy: -442.480 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.124 local terms energy: -152.571059 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -591.079141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.079141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.460629 (E_RNA) where: Base-Base interactions energy: -431.805 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.006 local terms energy: -159.649820 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -584.918876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.918876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.213240 (E_RNA) where: Base-Base interactions energy: -426.793 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.004 local terms energy: -158.416213 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -574.627290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.627290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.209306 (E_RNA) where: Base-Base interactions energy: -420.057 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.007 local terms energy: -156.145337 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -568.409187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.409187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.619503 (E_RNA) where: Base-Base interactions energy: -424.474 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.013 local terms energy: -144.167261 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -512.289775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.289775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.842136 (E_RNA) where: Base-Base interactions energy: -383.593 where: short stacking energy: -142.218 Base-Backbone interact. energy: -0.145 local terms energy: -130.103888 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -38.996 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: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -517.943697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.943697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.988265 (E_RNA) where: Base-Base interactions energy: -379.565 where: short stacking energy: -140.583 Base-Backbone interact. energy: 0.092 local terms energy: -139.515010 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -37.669 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: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -528.814177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.814177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.697041 (E_RNA) where: Base-Base interactions energy: -398.260 where: short stacking energy: -152.068 Base-Backbone interact. energy: -0.019 local terms energy: -131.417763 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -42.471 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: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -462.067469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.067469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.479190 (E_RNA) where: Base-Base interactions energy: -358.076 where: short stacking energy: -131.614 Base-Backbone interact. energy: -0.463 local terms energy: -111.940014 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 8.412 (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: 501 Temperature: 0.900000 Total energy: -610.742312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.742312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.883733 (E_RNA) where: Base-Base interactions energy: -444.788 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.002 local terms energy: -166.094077 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -599.537700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.537700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.655959 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.194 local terms energy: -166.731021 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -585.208695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.208695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.852101 (E_RNA) where: Base-Base interactions energy: -432.717 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.008 local terms energy: -153.127263 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -49.773 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: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -584.467606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.467606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.271986 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.006 local terms energy: -155.706567 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -580.513283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.513283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.168215 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.001 local terms energy: -158.073895 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -568.618710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.618710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.187582 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.007 local terms energy: -150.019434 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -522.513512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.513512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.685737 (E_RNA) where: Base-Base interactions energy: -376.172 where: short stacking energy: -138.240 Base-Backbone interact. energy: -0.643 local terms energy: -148.870813 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -41.686 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: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -530.404235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.404235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.554115 (E_RNA) where: Base-Base interactions energy: -398.809 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.007 local terms energy: -132.737567 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -502.506077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.506077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.922510 (E_RNA) where: Base-Base interactions energy: -386.627 where: short stacking energy: -138.096 Base-Backbone interact. energy: 2.205 local terms energy: -118.500514 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -459.570948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.570948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.178410 (E_RNA) where: Base-Base interactions energy: -347.927 where: short stacking energy: -133.434 Base-Backbone interact. energy: 1.388 local terms energy: -118.639442 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -30.902 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) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15031413 moves confirmed later: 15262365 all moves confirmed: 30293778 percent of confirmed moves: 3.786722 current total energy: -555.622294 recalc. total energy: -555.622294 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15558684 moves confirmed later: 15792454 all moves confirmed: 31351138 percent of confirmed moves: 3.918892 current total energy: -543.981622 recalc. total energy: -543.981622 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14103070 moves confirmed later: 14296150 all moves confirmed: 28399220 percent of confirmed moves: 3.549902 current total energy: -542.615336 recalc. total energy: -542.615336 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 16410110 moves confirmed later: 16658142 all moves confirmed: 33068252 percent of confirmed moves: 4.133532 current total energy: -531.536122 recalc. total energy: -531.536122 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14278946 moves confirmed later: 14469028 all moves confirmed: 28747974 percent of confirmed moves: 3.593497 current total energy: -567.662427 recalc. total energy: -567.662427 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14219491 moves confirmed later: 14416963 all moves confirmed: 28636454 percent of confirmed moves: 3.579557 current total energy: -525.294972 recalc. total energy: -525.294972 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14127024 moves confirmed later: 14323862 all moves confirmed: 28450886 percent of confirmed moves: 3.556361 current total energy: -500.625653 recalc. total energy: -500.625653 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 18578591 moves confirmed later: 18867296 all moves confirmed: 37445887 percent of confirmed moves: 4.680736 current total energy: -430.303024 recalc. total energy: -430.303024 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 15843795 moves confirmed later: 16092192 all moves confirmed: 31935987 percent of confirmed moves: 3.991998 current total energy: -466.667331 recalc. total energy: -466.667331 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 18017058 moves confirmed later: 18312951 all moves confirmed: 36330009 percent of confirmed moves: 4.541251 current total energy: -408.310630 recalc. total energy: -408.310630 out arg RESULTS//1/VH_1-7a59e1e2_01 Time of doing 8000000 iterations: 5685.568 seconds